Created
January 14, 2022 14:14
-
-
Save sverhoeven/5a55e0aa5f153e0fe7c6578ad872f99b to your computer and use it in GitHub Desktop.
Script to generate catalog that https://github.com/i-VRESSE/workflow-builder expects from https://github.com/haddocking/haddock3
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""" | |
Requires haddock3, fcc and pyyaml | |
```shell | |
python3 util/generate_haddock3_catalog.py > haddock3_catalog.yml | |
``` | |
""" | |
import argparse | |
import importlib | |
import sys | |
from yaml import dump | |
from haddock.modules import modules_category | |
from haddock.gear.config_reader import read_config | |
def argparser_builder(): | |
parser = argparse.ArgumentParser() | |
parser.add_argument('out', type=argparse.FileType('w', encoding='UTF-8'), default='-') | |
return parser | |
def defaults2schema(defaults): | |
properties = {} | |
for k, v in defaults.items(): | |
if isinstance(v, bool): | |
properties[k] = { | |
"type": "boolean", | |
"description": "TODO", | |
"default": v | |
} | |
elif isinstance(v, float) or isinstance(v, int): | |
properties[k] = { | |
"type": "number", | |
"default": v | |
# TODO add range | |
} | |
elif isinstance(v, str): | |
properties[k] = { | |
"type": "string", | |
# TODO could be path to file which needs `format: data-url` | |
"default": v | |
} | |
elif isinstance(v, list): | |
properties[k] = { | |
"type": "array", | |
"items": defaults2schema({'a': v[0]})['properties']['a'] | |
} | |
elif isinstance(v, dict): | |
properties[k] = defaults2schema(v) | |
else: | |
raise ValueError(f"Don't know what to do with {v}") | |
# properties['description'] = "TODO" | |
return { | |
"type": "object", | |
"properties": properties, | |
"required": [] # TODO mark required props | |
} | |
def process_module(module_name, category): | |
package = f'haddock.modules.{category}.{module_name}' | |
module = importlib.import_module(package) | |
cls = module.HaddockModule | |
defaults = read_config(module.DEFAULT_CONFIG) | |
return { | |
"id": module_name, | |
"category": category, | |
"label": module.__doc__, | |
"description": cls.__doc__, | |
"schema": defaults2schema(defaults), | |
"uiSchema": {}, | |
"tomSchema": {}, | |
} | |
def main(argv=sys.argv[1:]): | |
argparser = argparser_builder() | |
args = argparser.parse_args(argv) | |
broken_modules = {'clustfcc', 'topocg'} | |
catalog = { | |
"categories": list(set([c for c in modules_category.values()])), | |
"nodes": [process_module(module, category) for module, category in modules_category.items() if module not in broken_modules], | |
"templates": {} | |
} | |
dump(catalog, args.out) | |
if __name__ == '__main__': | |
sys.exit(main()) |
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categories: | |
- sampling | |
- analysis | |
- refinement | |
- topology | |
- scoring | |
nodes: | |
- category: analysis | |
description: HADDOCK3 module to select top cluster/model. | |
id: seletop | |
label: HADDOCK3 module to select a top cluster/model. | |
schema: | |
properties: | |
select: | |
default: 400 | |
type: number | |
required: [] | |
type: object | |
tomSchema: {} | |
uiSchema: {} | |
- category: analysis | |
description: Haddock Module for 'seletopclusts'. | |
id: seletopclusts | |
label: HADDOCK3 module to select a top cluster/model. | |
schema: | |
properties: | |
top_cluster: | |
items: | |
default: 1 | |
type: number | |
type: array | |
top_models: | |
default: 4 | |
type: number | |
required: [] | |
type: object | |
tomSchema: {} | |
uiSchema: {} | |
- category: analysis | |
description: HADDOCK3 module to calculate the CAPRI metrics. | |
id: caprieval | |
label: Calculate CAPRI metrics. | |
schema: | |
properties: | |
alignment_method: | |
default: sequence | |
type: string | |
dockq: | |
default: true | |
description: TODO | |
type: boolean | |
fnat: | |
default: true | |
description: TODO | |
type: boolean | |
fnat_cutoff: | |
default: 5.0 | |
type: number | |
ilrmsd: | |
default: true | |
description: TODO | |
type: boolean | |
irmsd: | |
default: true | |
description: TODO | |
type: boolean | |
irmsd_cutoff: | |
default: 10.0 | |
type: number | |
ligand_chain: | |
default: B | |
type: string | |
lovoalign_exec: | |
default: '' | |
type: string | |
lrmsd: | |
default: true | |
description: TODO | |
type: boolean | |
lrmsd_cutoff: | |
default: 10.0 | |
type: number | |
rank_ascending: | |
default: true | |
description: TODO | |
type: boolean | |
rankby: | |
default: score | |
type: string | |
receptor_chain: | |
default: A | |
type: string | |
reference_fname: | |
default: '' | |
type: string | |
sort_ascending: | |
default: true | |
description: TODO | |
type: boolean | |
sortby: | |
default: score | |
type: string | |
required: [] | |
type: object | |
tomSchema: {} | |
uiSchema: {} | |
- category: sampling | |
description: HADDOCK3 gdock module. | |
id: gdock | |
label: HADDOCK3 gdock integration module. | |
schema: | |
properties: | |
ambig_fname: | |
default: '' | |
type: string | |
required: [] | |
type: object | |
tomSchema: {} | |
uiSchema: {} | |
- category: sampling | |
description: HADDOCK3 module for rigid body sampling. | |
id: rigidbody | |
label: HADDOCK3 rigid-body docking module. | |
schema: | |
properties: | |
amb_cool1: | |
default: 10 | |
type: number | |
amb_cool2: | |
default: 50 | |
type: number | |
amb_cool3: | |
default: 50 | |
type: number | |
amb_hot: | |
default: 10 | |
type: number | |
ambig_fname: | |
default: '' | |
type: string | |
anastruc: | |
default: 200 | |
type: number | |
asy_cool1: | |
default: 1.0 | |
type: number | |
asy_cool2: | |
default: 0.1 | |
type: number | |
asy_cool3: | |
default: 0.1 | |
type: number | |
asy_hot: | |
default: 1.0 | |
type: number | |
autohis: | |
default: true | |
description: TODO | |
type: boolean | |
c2sym_end1_1: | |
default: '' | |
type: string | |
c2sym_end1_10: | |
default: '' | |
type: string | |
c2sym_end1_2: | |
default: '' | |
type: string | |
c2sym_end1_3: | |
default: '' | |
type: string | |
c2sym_end1_4: | |
default: '' | |
type: string | |
c2sym_end1_5: | |
default: '' | |
type: string | |
c2sym_end1_6: | |
default: '' | |
type: string | |
c2sym_end1_7: | |
default: '' | |
type: string | |
c2sym_end1_8: | |
default: '' | |
type: string | |
c2sym_end1_9: | |
default: '' | |
type: string | |
c2sym_end2_1: | |
default: '' | |
type: string | |
c2sym_end2_10: | |
default: '' | |
type: string | |
c2sym_end2_2: | |
default: '' | |
type: string | |
c2sym_end2_3: | |
default: '' | |
type: string | |
c2sym_end2_4: | |
default: '' | |
type: string | |
c2sym_end2_5: | |
default: '' | |
type: string | |
c2sym_end2_6: | |
default: '' | |
type: string | |
c2sym_end2_7: | |
default: '' | |
type: string | |
c2sym_end2_8: | |
default: '' | |
type: string | |
c2sym_end2_9: | |
default: '' | |
type: string | |
c2sym_seg1_1: | |
default: '' | |
type: string | |
c2sym_seg1_10: | |
default: '' | |
type: string | |
c2sym_seg1_2: | |
default: '' | |
type: string | |
c2sym_seg1_3: | |
default: '' | |
type: string | |
c2sym_seg1_4: | |
default: '' | |
type: string | |
c2sym_seg1_5: | |
default: '' | |
type: string | |
c2sym_seg1_6: | |
default: '' | |
type: string | |
c2sym_seg1_7: | |
default: '' | |
type: string | |
c2sym_seg1_8: | |
default: '' | |
type: string | |
c2sym_seg1_9: | |
default: '' | |
type: string | |
c2sym_seg2_1: | |
default: '' | |
type: string | |
c2sym_seg2_10: | |
default: '' | |
type: string | |
c2sym_seg2_2: | |
default: '' | |
type: string | |
c2sym_seg2_3: | |
default: '' | |
type: string | |
c2sym_seg2_4: | |
default: '' | |
type: string | |
c2sym_seg2_5: | |
default: '' | |
type: string | |
c2sym_seg2_6: | |
default: '' | |
type: string | |
c2sym_seg2_7: | |
default: '' | |
type: string | |
c2sym_seg2_8: | |
default: '' | |
type: string | |
c2sym_seg2_9: | |
default: '' | |
type: string | |
c2sym_sta1_1: | |
default: '' | |
type: string | |
c2sym_sta1_10: | |
default: '' | |
type: string | |
c2sym_sta1_2: | |
default: '' | |
type: string | |
c2sym_sta1_3: | |
default: '' | |
type: string | |
c2sym_sta1_4: | |
default: '' | |
type: string | |
c2sym_sta1_5: | |
default: '' | |
type: string | |
c2sym_sta1_6: | |
default: '' | |
type: string | |
c2sym_sta1_7: | |
default: '' | |
type: string | |
c2sym_sta1_8: | |
default: '' | |
type: string | |
c2sym_sta1_9: | |
default: '' | |
type: string | |
c2sym_sta2_1: | |
default: '' | |
type: string | |
c2sym_sta2_10: | |
default: '' | |
type: string | |
c2sym_sta2_2: | |
default: '' | |
type: string | |
c2sym_sta2_3: | |
default: '' | |
type: string | |
c2sym_sta2_4: | |
default: '' | |
type: string | |
c2sym_sta2_5: | |
default: '' | |
type: string | |
c2sym_sta2_6: | |
default: '' | |
type: string | |
c2sym_sta2_7: | |
default: '' | |
type: string | |
c2sym_sta2_8: | |
default: '' | |
type: string | |
c2sym_sta2_9: | |
default: '' | |
type: string | |
c3sym_end1_1: | |
default: '' | |
type: string | |
c3sym_end1_2: | |
default: '' | |
type: string | |
c3sym_end2_1: | |
default: '' | |
type: string | |
c3sym_end2_2: | |
default: '' | |
type: string | |
c3sym_end3_1: | |
default: '' | |
type: string | |
c3sym_end3_2: | |
default: '' | |
type: string | |
c3sym_seg1_1: | |
default: '' | |
type: string | |
c3sym_seg1_2: | |
default: '' | |
type: string | |
c3sym_seg2_1: | |
default: '' | |
type: string | |
c3sym_seg2_2: | |
default: '' | |
type: string | |
c3sym_seg3_1: | |
default: '' | |
type: string | |
c3sym_seg3_2: | |
default: '' | |
type: string | |
c3sym_sta1_1: | |
default: '' | |
type: string | |
c3sym_sta1_2: | |
default: '' | |
type: string | |
c3sym_sta2_1: | |
default: '' | |
type: string | |
c3sym_sta2_2: | |
default: '' | |
type: string | |
c3sym_sta3_1: | |
default: '' | |
type: string | |
c3sym_sta3_2: | |
default: '' | |
type: string | |
c4sym_end1_1: | |
default: '' | |
type: string | |
c4sym_end1_2: | |
default: '' | |
type: string | |
c4sym_end2_1: | |
default: '' | |
type: string | |
c4sym_end2_2: | |
default: '' | |
type: string | |
c4sym_end3_1: | |
default: '' | |
type: string | |
c4sym_end3_2: | |
default: '' | |
type: string | |
c4sym_end4_1: | |
default: '' | |
type: string | |
c4sym_end4_2: | |
default: '' | |
type: string | |
c4sym_seg1_1: | |
default: '' | |
type: string | |
c4sym_seg1_2: | |
default: '' | |
type: string | |
c4sym_seg2_1: | |
default: '' | |
type: string | |
c4sym_seg2_2: | |
default: '' | |
type: string | |
c4sym_seg3_1: | |
default: '' | |
type: string | |
c4sym_seg3_2: | |
default: '' | |
type: string | |
c4sym_seg4_1: | |
default: '' | |
type: string | |
c4sym_seg4_2: | |
default: '' | |
type: string | |
c4sym_sta1_1: | |
default: '' | |
type: string | |
c4sym_sta1_2: | |
default: '' | |
type: string | |
c4sym_sta2_1: | |
default: '' | |
type: string | |
c4sym_sta2_2: | |
default: '' | |
type: string | |
c4sym_sta3_1: | |
default: '' | |
type: string | |
c4sym_sta3_2: | |
default: '' | |
type: string | |
c4sym_sta4_1: | |
default: '' | |
type: string | |
c4sym_sta4_2: | |
default: '' | |
type: string | |
c5sym_end1_1: | |
default: '' | |
type: string | |
c5sym_end1_2: | |
default: '' | |
type: string | |
c5sym_end2_1: | |
default: '' | |
type: string | |
c5sym_end2_2: | |
default: '' | |
type: string | |
c5sym_end3_1: | |
default: '' | |
type: string | |
c5sym_end3_2: | |
default: '' | |
type: string | |
c5sym_end4_1: | |
default: '' | |
type: string | |
c5sym_end4_2: | |
default: '' | |
type: string | |
c5sym_end5_1: | |
default: '' | |
type: string | |
c5sym_end5_2: | |
default: '' | |
type: string | |
c5sym_seg1_1: | |
default: '' | |
type: string | |
c5sym_seg1_2: | |
default: '' | |
type: string | |
c5sym_seg2_1: | |
default: '' | |
type: string | |
c5sym_seg2_2: | |
default: '' | |
type: string | |
c5sym_seg3_1: | |
default: '' | |
type: string | |
c5sym_seg3_2: | |
default: '' | |
type: string | |
c5sym_seg4_1: | |
default: '' | |
type: string | |
c5sym_seg4_2: | |
default: '' | |
type: string | |
c5sym_seg5_1: | |
default: '' | |
type: string | |
c5sym_seg5_2: | |
default: '' | |
type: string | |
c5sym_sta1_1: | |
default: '' | |
type: string | |
c5sym_sta1_2: | |
default: '' | |
type: string | |
c5sym_sta2_1: | |
default: '' | |
type: string | |
c5sym_sta2_2: | |
default: '' | |
type: string | |
c5sym_sta3_1: | |
default: '' | |
type: string | |
c5sym_sta3_2: | |
default: '' | |
type: string | |
c5sym_sta4_1: | |
default: '' | |
type: string | |
c5sym_sta4_2: | |
default: '' | |
type: string | |
c5sym_sta5_1: | |
default: '' | |
type: string | |
c5sym_sta5_2: | |
default: '' | |
type: string | |
c6sym_end1_1: | |
default: '' | |
type: string | |
c6sym_end2_1: | |
default: '' | |
type: string | |
c6sym_end3_1: | |
default: '' | |
type: string | |
c6sym_end4_1: | |
default: '' | |
type: string | |
c6sym_end5_1: | |
default: '' | |
type: string | |
c6sym_end6_1: | |
default: '' | |
type: string | |
c6sym_seg1_1: | |
default: '' | |
type: string | |
c6sym_seg2_1: | |
default: '' | |
type: string | |
c6sym_seg3_1: | |
default: '' | |
type: string | |
c6sym_seg4_1: | |
default: '' | |
type: string | |
c6sym_seg5_1: | |
default: '' | |
type: string | |
c6sym_seg6_1: | |
default: '' | |
type: string | |
c6sym_sta1_1: | |
default: '' | |
type: string | |
c6sym_sta2_1: | |
default: '' | |
type: string | |
c6sym_sta3_1: | |
default: '' | |
type: string | |
c6sym_sta4_1: | |
default: '' | |
type: string | |
c6sym_sta5_1: | |
default: '' | |
type: string | |
c6sym_sta6_1: | |
default: '' | |
type: string | |
cmrest: | |
default: false | |
description: TODO | |
type: boolean | |
cmtight: | |
default: false | |
description: TODO | |
type: boolean | |
cns_exe_9: | |
default: '' | |
type: string | |
crossdock: | |
default: true | |
description: TODO | |
type: boolean | |
dielec: | |
default: rdie | |
type: string | |
elecflag: | |
default: true | |
description: TODO | |
type: boolean | |
end_fle_10_1: | |
default: '' | |
type: string | |
end_fle_10_2: | |
default: '' | |
type: string | |
end_fle_10_3: | |
default: '' | |
type: string | |
end_fle_10_4: | |
default: '' | |
type: string | |
end_fle_10_5: | |
default: '' | |
type: string | |
end_fle_11_1: | |
default: '' | |
type: string | |
end_fle_11_2: | |
default: '' | |
type: string | |
end_fle_11_3: | |
default: '' | |
type: string | |
end_fle_11_4: | |
default: '' | |
type: string | |
end_fle_11_5: | |
default: '' | |
type: string | |
end_fle_12_1: | |
default: '' | |
type: string | |
end_fle_12_2: | |
default: '' | |
type: string | |
end_fle_12_3: | |
default: '' | |
type: string | |
end_fle_12_4: | |
default: '' | |
type: string | |
end_fle_12_5: | |
default: '' | |
type: string | |
end_fle_13_1: | |
default: '' | |
type: string | |
end_fle_13_2: | |
default: '' | |
type: string | |
end_fle_13_3: | |
default: '' | |
type: string | |
end_fle_13_4: | |
default: '' | |
type: string | |
end_fle_13_5: | |
default: '' | |
type: string | |
end_fle_14_1: | |
default: '' | |
type: string | |
end_fle_14_2: | |
default: '' | |
type: string | |
end_fle_14_3: | |
default: '' | |
type: string | |
end_fle_14_4: | |
default: '' | |
type: string | |
end_fle_14_5: | |
default: '' | |
type: string | |
end_fle_15_1: | |
default: '' | |
type: string | |
end_fle_15_2: | |
default: '' | |
type: string | |
end_fle_15_3: | |
default: '' | |
type: string | |
end_fle_15_4: | |
default: '' | |
type: string | |
end_fle_15_5: | |
default: '' | |
type: string | |
end_fle_16_1: | |
default: '' | |
type: string | |
end_fle_16_2: | |
default: '' | |
type: string | |
end_fle_16_3: | |
default: '' | |
type: string | |
end_fle_16_4: | |
default: '' | |
type: string | |
end_fle_16_5: | |
default: '' | |
type: string | |
end_fle_17_1: | |
default: '' | |
type: string | |
end_fle_17_2: | |
default: '' | |
type: string | |
end_fle_17_3: | |
default: '' | |
type: string | |
end_fle_17_4: | |
default: '' | |
type: string | |
end_fle_17_5: | |
default: '' | |
type: string | |
end_fle_18_1: | |
default: '' | |
type: string | |
end_fle_18_2: | |
default: '' | |
type: string | |
end_fle_18_3: | |
default: '' | |
type: string | |
end_fle_18_4: | |
default: '' | |
type: string | |
end_fle_18_5: | |
default: '' | |
type: string | |
end_fle_19_1: | |
default: '' | |
type: string | |
end_fle_19_2: | |
default: '' | |
type: string | |
end_fle_19_3: | |
default: '' | |
type: string | |
end_fle_19_4: | |
default: '' | |
type: string | |
end_fle_19_5: | |
default: '' | |
type: string | |
end_fle_1_1: | |
default: '' | |
type: string | |
end_fle_1_2: | |
default: '' | |
type: string | |
end_fle_1_3: | |
default: '' | |
type: string | |
end_fle_1_4: | |
default: '' | |
type: string | |
end_fle_1_5: | |
default: '' | |
type: string | |
end_fle_20_1: | |
default: '' | |
type: string | |
end_fle_20_2: | |
default: '' | |
type: string | |
end_fle_20_3: | |
default: '' | |
type: string | |
end_fle_20_4: | |
default: '' | |
type: string | |
end_fle_20_5: | |
default: '' | |
type: string | |
end_fle_2_1: | |
default: '' | |
type: string | |
end_fle_2_2: | |
default: '' | |
type: string | |
end_fle_2_3: | |
default: '' | |
type: string | |
end_fle_2_4: | |
default: '' | |
type: string | |
end_fle_2_5: | |
default: '' | |
type: string | |
end_fle_3_1: | |
default: '' | |
type: string | |
end_fle_3_2: | |
default: '' | |
type: string | |
end_fle_3_3: | |
default: '' | |
type: string | |
end_fle_3_4: | |
default: '' | |
type: string | |
end_fle_3_5: | |
default: '' | |
type: string | |
end_fle_4_1: | |
default: '' | |
type: string | |
end_fle_4_2: | |
default: '' | |
type: string | |
end_fle_4_3: | |
default: '' | |
type: string | |
end_fle_4_4: | |
default: '' | |
type: string | |
end_fle_4_5: | |
default: '' | |
type: string | |
end_fle_5_1: | |
default: '' | |
type: string | |
end_fle_5_2: | |
default: '' | |
type: string | |
end_fle_5_3: | |
default: '' | |
type: string | |
end_fle_5_4: | |
default: '' | |
type: string | |
end_fle_5_5: | |
default: '' | |
type: string | |
end_fle_6_1: | |
default: '' | |
type: string | |
end_fle_6_2: | |
default: '' | |
type: string | |
end_fle_6_3: | |
default: '' | |
type: string | |
end_fle_6_4: | |
default: '' | |
type: string | |
end_fle_6_5: | |
default: '' | |
type: string | |
end_fle_7_1: | |
default: '' | |
type: string | |
end_fle_7_2: | |
default: '' | |
type: string | |
end_fle_7_3: | |
default: '' | |
type: string | |
end_fle_7_4: | |
default: '' | |
type: string | |
end_fle_7_5: | |
default: '' | |
type: string | |
end_fle_8_1: | |
default: '' | |
type: string | |
end_fle_8_2: | |
default: '' | |
type: string | |
end_fle_8_3: | |
default: '' | |
type: string | |
end_fle_8_4: | |
default: '' | |
type: string | |
end_fle_8_5: | |
default: '' | |
type: string | |
end_fle_9_1: | |
default: '' | |
type: string | |
end_fle_9_2: | |
default: '' | |
type: string | |
end_fle_9_3: | |
default: '' | |
type: string | |
end_fle_9_4: | |
default: '' | |
type: string | |
end_fle_9_5: | |
default: '' | |
type: string | |
end_seg_1: | |
default: '' | |
type: string | |
end_seg_10: | |
default: '' | |
type: string | |
end_seg_10_1: | |
default: '' | |
type: string | |
end_seg_10_10: | |
default: '' | |
type: string | |
end_seg_10_2: | |
default: '' | |
type: string | |
end_seg_10_3: | |
default: '' | |
type: string | |
end_seg_10_4: | |
default: '' | |
type: string | |
end_seg_10_5: | |
default: '' | |
type: string | |
end_seg_10_6: | |
default: '' | |
type: string | |
end_seg_10_7: | |
default: '' | |
type: string | |
end_seg_10_8: | |
default: '' | |
type: string | |
end_seg_10_9: | |
default: '' | |
type: string | |
end_seg_11_1: | |
default: '' | |
type: string | |
end_seg_11_10: | |
default: '' | |
type: string | |
end_seg_11_2: | |
default: '' | |
type: string | |
end_seg_11_3: | |
default: '' | |
type: string | |
end_seg_11_4: | |
default: '' | |
type: string | |
end_seg_11_5: | |
default: '' | |
type: string | |
end_seg_11_6: | |
default: '' | |
type: string | |
end_seg_11_7: | |
default: '' | |
type: string | |
end_seg_11_8: | |
default: '' | |
type: string | |
end_seg_11_9: | |
default: '' | |
type: string | |
end_seg_12_1: | |
default: '' | |
type: string | |
end_seg_12_10: | |
default: '' | |
type: string | |
end_seg_12_2: | |
default: '' | |
type: string | |
end_seg_12_3: | |
default: '' | |
type: string | |
end_seg_12_4: | |
default: '' | |
type: string | |
end_seg_12_5: | |
default: '' | |
type: string | |
end_seg_12_6: | |
default: '' | |
type: string | |
end_seg_12_7: | |
default: '' | |
type: string | |
end_seg_12_8: | |
default: '' | |
type: string | |
end_seg_12_9: | |
default: '' | |
type: string | |
end_seg_13_1: | |
default: '' | |
type: string | |
end_seg_13_10: | |
default: '' | |
type: string | |
end_seg_13_2: | |
default: '' | |
type: string | |
end_seg_13_3: | |
default: '' | |
type: string | |
end_seg_13_4: | |
default: '' | |
type: string | |
end_seg_13_5: | |
default: '' | |
type: string | |
end_seg_13_6: | |
default: '' | |
type: string | |
end_seg_13_7: | |
default: '' | |
type: string | |
end_seg_13_8: | |
default: '' | |
type: string | |
end_seg_13_9: | |
default: '' | |
type: string | |
end_seg_14_1: | |
default: '' | |
type: string | |
end_seg_14_10: | |
default: '' | |
type: string | |
end_seg_14_2: | |
default: '' | |
type: string | |
end_seg_14_3: | |
default: '' | |
type: string | |
end_seg_14_4: | |
default: '' | |
type: string | |
end_seg_14_5: | |
default: '' | |
type: string | |
end_seg_14_6: | |
default: '' | |
type: string | |
end_seg_14_7: | |
default: '' | |
type: string | |
end_seg_14_8: | |
default: '' | |
type: string | |
end_seg_14_9: | |
default: '' | |
type: string | |
end_seg_15_1: | |
default: '' | |
type: string | |
end_seg_15_10: | |
default: '' | |
type: string | |
end_seg_15_2: | |
default: '' | |
type: string | |
end_seg_15_3: | |
default: '' | |
type: string | |
end_seg_15_4: | |
default: '' | |
type: string | |
end_seg_15_5: | |
default: '' | |
type: string | |
end_seg_15_6: | |
default: '' | |
type: string | |
end_seg_15_7: | |
default: '' | |
type: string | |
end_seg_15_8: | |
default: '' | |
type: string | |
end_seg_15_9: | |
default: '' | |
type: string | |
end_seg_16_1: | |
default: '' | |
type: string | |
end_seg_16_10: | |
default: '' | |
type: string | |
end_seg_16_2: | |
default: '' | |
type: string | |
end_seg_16_3: | |
default: '' | |
type: string | |
end_seg_16_4: | |
default: '' | |
type: string | |
end_seg_16_5: | |
default: '' | |
type: string | |
end_seg_16_6: | |
default: '' | |
type: string | |
end_seg_16_7: | |
default: '' | |
type: string | |
end_seg_16_8: | |
default: '' | |
type: string | |
end_seg_16_9: | |
default: '' | |
type: string | |
end_seg_17_1: | |
default: '' | |
type: string | |
end_seg_17_10: | |
default: '' | |
type: string | |
end_seg_17_2: | |
default: '' | |
type: string | |
end_seg_17_3: | |
default: '' | |
type: string | |
end_seg_17_4: | |
default: '' | |
type: string | |
end_seg_17_5: | |
default: '' | |
type: string | |
end_seg_17_6: | |
default: '' | |
type: string | |
end_seg_17_7: | |
default: '' | |
type: string | |
end_seg_17_8: | |
default: '' | |
type: string | |
end_seg_17_9: | |
default: '' | |
type: string | |
end_seg_18_1: | |
default: '' | |
type: string | |
end_seg_18_10: | |
default: '' | |
type: string | |
end_seg_18_2: | |
default: '' | |
type: string | |
end_seg_18_3: | |
default: '' | |
type: string | |
end_seg_18_4: | |
default: '' | |
type: string | |
end_seg_18_5: | |
default: '' | |
type: string | |
end_seg_18_6: | |
default: '' | |
type: string | |
end_seg_18_7: | |
default: '' | |
type: string | |
end_seg_18_8: | |
default: '' | |
type: string | |
end_seg_18_9: | |
default: '' | |
type: string | |
end_seg_19_1: | |
default: '' | |
type: string | |
end_seg_19_10: | |
default: '' | |
type: string | |
end_seg_19_2: | |
default: '' | |
type: string | |
end_seg_19_3: | |
default: '' | |
type: string | |
end_seg_19_4: | |
default: '' | |
type: string | |
end_seg_19_5: | |
default: '' | |
type: string | |
end_seg_19_6: | |
default: '' | |
type: string | |
end_seg_19_7: | |
default: '' | |
type: string | |
end_seg_19_8: | |
default: '' | |
type: string | |
end_seg_19_9: | |
default: '' | |
type: string | |
end_seg_1_1: | |
default: '' | |
type: string | |
end_seg_1_10: | |
default: '' | |
type: string | |
end_seg_1_2: | |
default: '' | |
type: string | |
end_seg_1_3: | |
default: '' | |
type: string | |
end_seg_1_4: | |
default: '' | |
type: string | |
end_seg_1_5: | |
default: '' | |
type: string | |
end_seg_1_6: | |
default: '' | |
type: string | |
end_seg_1_7: | |
default: '' | |
type: string | |
end_seg_1_8: | |
default: '' | |
type: string | |
end_seg_1_9: | |
default: '' | |
type: string | |
end_seg_2: | |
default: '' | |
type: string | |
end_seg_20_1: | |
default: '' | |
type: string | |
end_seg_20_10: | |
default: '' | |
type: string | |
end_seg_20_2: | |
default: '' | |
type: string | |
end_seg_20_3: | |
default: '' | |
type: string | |
end_seg_20_4: | |
default: '' | |
type: string | |
end_seg_20_5: | |
default: '' | |
type: string | |
end_seg_20_6: | |
default: '' | |
type: string | |
end_seg_20_7: | |
default: '' | |
type: string | |
end_seg_20_8: | |
default: '' | |
type: string | |
end_seg_20_9: | |
default: '' | |
type: string | |
end_seg_2_1: | |
default: '' | |
type: string | |
end_seg_2_10: | |
default: '' | |
type: string | |
end_seg_2_2: | |
default: '' | |
type: string | |
end_seg_2_3: | |
default: '' | |
type: string | |
end_seg_2_4: | |
default: '' | |
type: string | |
end_seg_2_5: | |
default: '' | |
type: string | |
end_seg_2_6: | |
default: '' | |
type: string | |
end_seg_2_7: | |
default: '' | |
type: string | |
end_seg_2_8: | |
default: '' | |
type: string | |
end_seg_2_9: | |
default: '' | |
type: string | |
end_seg_3: | |
default: '' | |
type: string | |
end_seg_3_1: | |
default: '' | |
type: string | |
end_seg_3_10: | |
default: '' | |
type: string | |
end_seg_3_2: | |
default: '' | |
type: string | |
end_seg_3_3: | |
default: '' | |
type: string | |
end_seg_3_4: | |
default: '' | |
type: string | |
end_seg_3_5: | |
default: '' | |
type: string | |
end_seg_3_6: | |
default: '' | |
type: string | |
end_seg_3_7: | |
default: '' | |
type: string | |
end_seg_3_8: | |
default: '' | |
type: string | |
end_seg_3_9: | |
default: '' | |
type: string | |
end_seg_4: | |
default: '' | |
type: string | |
end_seg_4_1: | |
default: '' | |
type: string | |
end_seg_4_10: | |
default: '' | |
type: string | |
end_seg_4_2: | |
default: '' | |
type: string | |
end_seg_4_3: | |
default: '' | |
type: string | |
end_seg_4_4: | |
default: '' | |
type: string | |
end_seg_4_5: | |
default: '' | |
type: string | |
end_seg_4_6: | |
default: '' | |
type: string | |
end_seg_4_7: | |
default: '' | |
type: string | |
end_seg_4_8: | |
default: '' | |
type: string | |
end_seg_4_9: | |
default: '' | |
type: string | |
end_seg_5: | |
default: '' | |
type: string | |
end_seg_5_1: | |
default: '' | |
type: string | |
end_seg_5_10: | |
default: '' | |
type: string | |
end_seg_5_2: | |
default: '' | |
type: string | |
end_seg_5_3: | |
default: '' | |
type: string | |
end_seg_5_4: | |
default: '' | |
type: string | |
end_seg_5_5: | |
default: '' | |
type: string | |
end_seg_5_6: | |
default: '' | |
type: string | |
end_seg_5_7: | |
default: '' | |
type: string | |
end_seg_5_8: | |
default: '' | |
type: string | |
end_seg_5_9: | |
default: '' | |
type: string | |
end_seg_6: | |
default: '' | |
type: string | |
end_seg_7: | |
default: '' | |
type: string | |
end_seg_7_1: | |
default: '' | |
type: string | |
end_seg_7_10: | |
default: '' | |
type: string | |
end_seg_7_2: | |
default: '' | |
type: string | |
end_seg_7_3: | |
default: '' | |
type: string | |
end_seg_7_4: | |
default: '' | |
type: string | |
end_seg_7_5: | |
default: '' | |
type: string | |
end_seg_7_6: | |
default: '' | |
type: string | |
end_seg_7_7: | |
default: '' | |
type: string | |
end_seg_7_8: | |
default: '' | |
type: string | |
end_seg_7_9: | |
default: '' | |
type: string | |
end_seg_8: | |
default: '' | |
type: string | |
end_seg_8_1: | |
default: '' | |
type: string | |
end_seg_8_10: | |
default: '' | |
type: string | |
end_seg_8_2: | |
default: '' | |
type: string | |
end_seg_8_3: | |
default: '' | |
type: string | |
end_seg_8_4: | |
default: '' | |
type: string | |
end_seg_8_5: | |
default: '' | |
type: string | |
end_seg_8_6: | |
default: '' | |
type: string | |
end_seg_8_7: | |
default: '' | |
type: string | |
end_seg_8_8: | |
default: '' | |
type: string | |
end_seg_8_9: | |
default: '' | |
type: string | |
end_seg_9: | |
default: '' | |
type: string | |
end_seg_9_1: | |
default: '' | |
type: string | |
end_seg_9_10: | |
default: '' | |
type: string | |
end_seg_9_2: | |
default: '' | |
type: string | |
end_seg_9_3: | |
default: '' | |
type: string | |
end_seg_9_4: | |
default: '' | |
type: string | |
end_seg_9_5: | |
default: '' | |
type: string | |
end_seg_9_6: | |
default: '' | |
type: string | |
end_seg_9_7: | |
default: '' | |
type: string | |
end_seg_9_8: | |
default: '' | |
type: string | |
end_seg_9_9: | |
default: '' | |
type: string | |
epsilon: | |
default: 10.0 | |
type: number | |
error_dih: | |
default: 10 | |
type: number | |
expand: | |
default: false | |
description: TODO | |
type: boolean | |
expansion: | |
default: 0.2 | |
type: number | |
fcc_ignc: | |
default: false | |
description: TODO | |
type: boolean | |
fin_bor_cool1_1: | |
default: 40.0 | |
type: number | |
fin_bor_cool1_2: | |
default: 40.0 | |
type: number | |
fin_bor_cool1_3: | |
default: 40.0 | |
type: number | |
fin_bor_cool1_4: | |
default: 40.0 | |
type: number | |
fin_bor_cool1_5: | |
default: 40.0 | |
type: number | |
fin_bor_cool2_1: | |
default: 40.0 | |
type: number | |
fin_bor_cool2_2: | |
default: 40.0 | |
type: number | |
fin_bor_cool2_3: | |
default: 40.0 | |
type: number | |
fin_bor_cool2_4: | |
default: 40.0 | |
type: number | |
fin_bor_cool2_5: | |
default: 40.0 | |
type: number | |
fin_bor_cool3_1: | |
default: 40.0 | |
type: number | |
fin_bor_cool3_2: | |
default: 40.0 | |
type: number | |
fin_bor_cool3_3: | |
default: 40.0 | |
type: number | |
fin_bor_cool3_4: | |
default: 40.0 | |
type: number | |
fin_bor_cool3_5: | |
default: 40.0 | |
type: number | |
fin_bor_hot_1: | |
default: 10.0 | |
type: number | |
fin_bor_hot_2: | |
default: 10.0 | |
type: number | |
fin_bor_hot_3: | |
default: 10.0 | |
type: number | |
fin_bor_hot_4: | |
default: 10.0 | |
type: number | |
fin_bor_hot_5: | |
default: 10.0 | |
type: number | |
fin_cen_cool1_1: | |
default: 10.0 | |
type: number | |
fin_cen_cool1_2: | |
default: 10.0 | |
type: number | |
fin_cen_cool1_3: | |
default: 10.0 | |
type: number | |
fin_cen_cool1_4: | |
default: 10.0 | |
type: number | |
fin_cen_cool1_5: | |
default: 10.0 | |
type: number | |
fin_cen_cool2_1: | |
default: 10.0 | |
type: number | |
fin_cen_cool2_2: | |
default: 10.0 | |
type: number | |
fin_cen_cool2_3: | |
default: 10.0 | |
type: number | |
fin_cen_cool2_4: | |
default: 10.0 | |
type: number | |
fin_cen_cool2_5: | |
default: 10.0 | |
type: number | |
fin_cen_cool3_1: | |
default: 10.0 | |
type: number | |
fin_cen_cool3_2: | |
default: 10.0 | |
type: number | |
fin_cen_cool3_3: | |
default: 10.0 | |
type: number | |
fin_cen_cool3_4: | |
default: 10.0 | |
type: number | |
fin_cen_cool3_5: | |
default: 10.0 | |
type: number | |
fin_cen_hot_1: | |
default: 2.5 | |
type: number | |
fin_cen_hot_2: | |
default: 2.5 | |
type: number | |
fin_cen_hot_3: | |
default: 2.5 | |
type: number | |
fin_cen_hot_4: | |
default: 2.5 | |
type: number | |
fin_cen_hot_5: | |
default: 2.5 | |
type: number | |
fin_cool2: | |
default: 1.0 | |
type: number | |
fin_cool3: | |
default: 1.0 | |
type: number | |
fin_rigid: | |
default: 0.001 | |
type: number | |
fix_origin_1: | |
default: false | |
description: TODO | |
type: boolean | |
fix_origin_10: | |
default: false | |
description: TODO | |
type: boolean | |
fix_origin_11: | |
default: false | |
description: TODO | |
type: boolean | |
fix_origin_12: | |
default: false | |
description: TODO | |
type: boolean | |
fix_origin_13: | |
default: false | |
description: TODO | |
type: boolean | |
fix_origin_14: | |
default: false | |
description: TODO | |
type: boolean | |
fix_origin_15: | |
default: false | |
description: TODO | |
type: boolean | |
fix_origin_16: | |
default: false | |
description: TODO | |
type: boolean | |
fix_origin_17: | |
default: false | |
description: TODO | |
type: boolean | |
fix_origin_18: | |
default: false | |
description: TODO | |
type: boolean | |
fix_origin_19: | |
default: false | |
description: TODO | |
type: boolean | |
fix_origin_2: | |
default: false | |
description: TODO | |
type: boolean | |
fix_origin_20: | |
default: false | |
description: TODO | |
type: boolean | |
fix_origin_3: | |
default: false | |
description: TODO | |
type: boolean | |
fix_origin_4: | |
default: false | |
description: TODO | |
type: boolean | |
fix_origin_5: | |
default: false | |
description: TODO | |
type: boolean | |
fix_origin_6: | |
default: false | |
description: TODO | |
type: boolean | |
fix_origin_7: | |
default: false | |
description: TODO | |
type: boolean | |
fix_origin_8: | |
default: false | |
description: TODO | |
type: boolean | |
fix_origin_9: | |
default: false | |
description: TODO | |
type: boolean | |
hbond_cool1: | |
default: 10 | |
type: number | |
hbond_cool2: | |
default: 50 | |
type: number | |
hbond_cool3: | |
default: 50 | |
type: number | |
hbond_fname: | |
default: '' | |
type: string | |
hbond_hot: | |
default: 10 | |
type: number | |
iniseed: | |
default: 917 | |
type: number | |
init_cool2: | |
default: 0.001 | |
type: number | |
init_cool3: | |
default: 0.05 | |
type: number | |
init_rigid: | |
default: 0.001 | |
type: number | |
initiosteps: | |
default: 500 | |
type: number | |
int_10_1: | |
default: N.A. | |
type: string | |
int_10_10: | |
default: 1.0 | |
type: number | |
int_10_11: | |
default: 1.0 | |
type: number | |
int_10_12: | |
default: 1.0 | |
type: number | |
int_10_13: | |
default: 1.0 | |
type: number | |
int_10_14: | |
default: 1.0 | |
type: number | |
int_10_15: | |
default: 1.0 | |
type: number | |
int_10_16: | |
default: 1.0 | |
type: number | |
int_10_17: | |
default: 1.0 | |
type: number | |
int_10_18: | |
default: 1.0 | |
type: number | |
int_10_19: | |
default: 1.0 | |
type: number | |
int_10_2: | |
default: N.A. | |
type: string | |
int_10_20: | |
default: 1.0 | |
type: number | |
int_10_3: | |
default: N.A. | |
type: string | |
int_10_4: | |
default: N.A. | |
type: string | |
int_10_5: | |
default: N.A. | |
type: string | |
int_10_6: | |
default: N.A. | |
type: string | |
int_10_7: | |
default: N.A. | |
type: string | |
int_10_8: | |
default: N.A. | |
type: string | |
int_10_9: | |
default: N.A. | |
type: string | |
int_11_1: | |
default: N.A. | |
type: string | |
int_11_10: | |
default: N.A. | |
type: string | |
int_11_11: | |
default: 1.0 | |
type: number | |
int_11_12: | |
default: 1.0 | |
type: number | |
int_11_13: | |
default: 1.0 | |
type: number | |
int_11_14: | |
default: 1.0 | |
type: number | |
int_11_15: | |
default: 1.0 | |
type: number | |
int_11_16: | |
default: 1.0 | |
type: number | |
int_11_17: | |
default: 1.0 | |
type: number | |
int_11_18: | |
default: 1.0 | |
type: number | |
int_11_19: | |
default: 1.0 | |
type: number | |
int_11_2: | |
default: N.A. | |
type: string | |
int_11_20: | |
default: 1.0 | |
type: number | |
int_11_3: | |
default: N.A. | |
type: string | |
int_11_4: | |
default: N.A. | |
type: string | |
int_11_5: | |
default: N.A. | |
type: string | |
int_11_6: | |
default: N.A. | |
type: string | |
int_11_7: | |
default: N.A. | |
type: string | |
int_11_8: | |
default: N.A. | |
type: string | |
int_11_9: | |
default: N.A. | |
type: string | |
int_12_1: | |
default: N.A. | |
type: string | |
int_12_10: | |
default: N.A. | |
type: string | |
int_12_11: | |
default: N.A. | |
type: string | |
int_12_12: | |
default: 1.0 | |
type: number | |
int_12_13: | |
default: 1.0 | |
type: number | |
int_12_14: | |
default: 1.0 | |
type: number | |
int_12_15: | |
default: 1.0 | |
type: number | |
int_12_16: | |
default: 1.0 | |
type: number | |
int_12_17: | |
default: 1.0 | |
type: number | |
int_12_18: | |
default: 1.0 | |
type: number | |
int_12_19: | |
default: 1.0 | |
type: number | |
int_12_2: | |
default: N.A. | |
type: string | |
int_12_20: | |
default: 1.0 | |
type: number | |
int_12_3: | |
default: N.A. | |
type: string | |
int_12_4: | |
default: N.A. | |
type: string | |
int_12_5: | |
default: N.A. | |
type: string | |
int_12_6: | |
default: N.A. | |
type: string | |
int_12_7: | |
default: N.A. | |
type: string | |
int_12_8: | |
default: N.A. | |
type: string | |
int_12_9: | |
default: N.A. | |
type: string | |
int_13_1: | |
default: N.A. | |
type: string | |
int_13_10: | |
default: N.A. | |
type: string | |
int_13_11: | |
default: N.A. | |
type: string | |
int_13_12: | |
default: N.A. | |
type: string | |
int_13_13: | |
default: 1.0 | |
type: number | |
int_13_14: | |
default: 1.0 | |
type: number | |
int_13_15: | |
default: 1.0 | |
type: number | |
int_13_16: | |
default: 1.0 | |
type: number | |
int_13_17: | |
default: 1.0 | |
type: number | |
int_13_18: | |
default: 1.0 | |
type: number | |
int_13_19: | |
default: 1.0 | |
type: number | |
int_13_2: | |
default: N.A. | |
type: string | |
int_13_20: | |
default: 1.0 | |
type: number | |
int_13_3: | |
default: N.A. | |
type: string | |
int_13_4: | |
default: N.A. | |
type: string | |
int_13_5: | |
default: N.A. | |
type: string | |
int_13_6: | |
default: N.A. | |
type: string | |
int_13_7: | |
default: N.A. | |
type: string | |
int_13_8: | |
default: N.A. | |
type: string | |
int_13_9: | |
default: N.A. | |
type: string | |
int_14_1: | |
default: N.A. | |
type: string | |
int_14_10: | |
default: N.A. | |
type: string | |
int_14_11: | |
default: N.A. | |
type: string | |
int_14_12: | |
default: N.A. | |
type: string | |
int_14_13: | |
default: N.A. | |
type: string | |
int_14_14: | |
default: 1.0 | |
type: number | |
int_14_15: | |
default: 1.0 | |
type: number | |
int_14_16: | |
default: 1.0 | |
type: number | |
int_14_17: | |
default: 1.0 | |
type: number | |
int_14_18: | |
default: 1.0 | |
type: number | |
int_14_19: | |
default: 1.0 | |
type: number | |
int_14_2: | |
default: N.A. | |
type: string | |
int_14_20: | |
default: 1.0 | |
type: number | |
int_14_3: | |
default: N.A. | |
type: string | |
int_14_4: | |
default: N.A. | |
type: string | |
int_14_5: | |
default: N.A. | |
type: string | |
int_14_6: | |
default: N.A. | |
type: string | |
int_14_7: | |
default: N.A. | |
type: string | |
int_14_8: | |
default: N.A. | |
type: string | |
int_14_9: | |
default: N.A. | |
type: string | |
int_15_10: | |
default: N.A. | |
type: string | |
int_15_11: | |
default: N.A. | |
type: string | |
int_15_12: | |
default: N.A. | |
type: string | |
int_15_13: | |
default: N.A. | |
type: string | |
int_15_14: | |
default: N.A. | |
type: string | |
int_15_15: | |
default: 1.0 | |
type: number | |
int_15_16: | |
default: 1.0 | |
type: number | |
int_15_17: | |
default: 1.0 | |
type: number | |
int_15_18: | |
default: 1.0 | |
type: number | |
int_15_19: | |
default: 1.0 | |
type: number | |
int_15_2: | |
default: N.A. | |
type: string | |
int_15_20: | |
default: 1.0 | |
type: number | |
int_15_3: | |
default: N.A. | |
type: string | |
int_15_4: | |
default: N.A. | |
type: string | |
int_15_5: | |
default: N.A. | |
type: string | |
int_15_6: | |
default: N.A. | |
type: string | |
int_15_7: | |
default: N.A. | |
type: string | |
int_15_8: | |
default: N.A. | |
type: string | |
int_15_9: | |
default: N.A. | |
type: string | |
int_16_1: | |
default: N.A. | |
type: string | |
int_16_10: | |
default: N.A. | |
type: string | |
int_16_11: | |
default: N.A. | |
type: string | |
int_16_12: | |
default: N.A. | |
type: string | |
int_16_13: | |
default: N.A. | |
type: string | |
int_16_14: | |
default: N.A. | |
type: string | |
int_16_15: | |
default: N.A. | |
type: string | |
int_16_16: | |
default: 1.0 | |
type: number | |
int_16_17: | |
default: 1.0 | |
type: number | |
int_16_18: | |
default: 1.0 | |
type: number | |
int_16_19: | |
default: 1.0 | |
type: number | |
int_16_2: | |
default: N.A. | |
type: string | |
int_16_20: | |
default: 1.0 | |
type: number | |
int_16_3: | |
default: N.A. | |
type: string | |
int_16_4: | |
default: N.A. | |
type: string | |
int_16_5: | |
default: N.A. | |
type: string | |
int_16_6: | |
default: N.A. | |
type: string | |
int_16_7: | |
default: N.A. | |
type: string | |
int_16_8: | |
default: N.A. | |
type: string | |
int_16_9: | |
default: N.A. | |
type: string | |
int_17_1: | |
default: N.A. | |
type: string | |
int_17_10: | |
default: N.A. | |
type: string | |
int_17_11: | |
default: N.A. | |
type: string | |
int_17_12: | |
default: N.A. | |
type: string | |
int_17_13: | |
default: N.A. | |
type: string | |
int_17_14: | |
default: N.A. | |
type: string | |
int_17_15: | |
default: N.A. | |
type: string | |
int_17_16: | |
default: N.A. | |
type: string | |
int_17_17: | |
default: 1.0 | |
type: number | |
int_17_18: | |
default: 1.0 | |
type: number | |
int_17_19: | |
default: 1.0 | |
type: number | |
int_17_2: | |
default: N.A. | |
type: string | |
int_17_20: | |
default: 1.0 | |
type: number | |
int_17_3: | |
default: N.A. | |
type: string | |
int_17_4: | |
default: N.A. | |
type: string | |
int_17_5: | |
default: N.A. | |
type: string | |
int_17_6: | |
default: N.A. | |
type: string | |
int_17_7: | |
default: N.A. | |
type: string | |
int_17_8: | |
default: N.A. | |
type: string | |
int_17_9: | |
default: N.A. | |
type: string | |
int_18_1: | |
default: N.A. | |
type: string | |
int_18_10: | |
default: N.A. | |
type: string | |
int_18_11: | |
default: N.A. | |
type: string | |
int_18_12: | |
default: N.A. | |
type: string | |
int_18_13: | |
default: N.A. | |
type: string | |
int_18_14: | |
default: N.A. | |
type: string | |
int_18_15: | |
default: N.A. | |
type: string | |
int_18_16: | |
default: N.A. | |
type: string | |
int_18_17: | |
default: N.A. | |
type: string | |
int_18_18: | |
default: 1.0 | |
type: number | |
int_18_19: | |
default: 1.0 | |
type: number | |
int_18_2: | |
default: N.A. | |
type: string | |
int_18_20: | |
default: 1.0 | |
type: number | |
int_18_3: | |
default: N.A. | |
type: string | |
int_18_4: | |
default: N.A. | |
type: string | |
int_18_5: | |
default: N.A. | |
type: string | |
int_18_6: | |
default: N.A. | |
type: string | |
int_18_7: | |
default: N.A. | |
type: string | |
int_18_8: | |
default: N.A. | |
type: string | |
int_18_9: | |
default: N.A. | |
type: string | |
int_19_1: | |
default: N.A. | |
type: string | |
int_19_10: | |
default: N.A. | |
type: string | |
int_19_11: | |
default: N.A. | |
type: string | |
int_19_12: | |
default: N.A. | |
type: string | |
int_19_13: | |
default: N.A. | |
type: string | |
int_19_14: | |
default: N.A. | |
type: string | |
int_19_15: | |
default: N.A. | |
type: string | |
int_19_16: | |
default: N.A. | |
type: string | |
int_19_17: | |
default: N.A. | |
type: string | |
int_19_18: | |
default: N.A. | |
type: string | |
int_19_19: | |
default: 1.0 | |
type: number | |
int_19_2: | |
default: N.A. | |
type: string | |
int_19_20: | |
default: 1.0 | |
type: number | |
int_19_3: | |
default: N.A. | |
type: string | |
int_19_4: | |
default: N.A. | |
type: string | |
int_19_5: | |
default: N.A. | |
type: string | |
int_19_6: | |
default: N.A. | |
type: string | |
int_19_7: | |
default: N.A. | |
type: string | |
int_19_8: | |
default: N.A. | |
type: string | |
int_19_9: | |
default: N.A. | |
type: string | |
int_1_1: | |
default: 1.0 | |
type: number | |
int_1_10: | |
default: 1.0 | |
type: number | |
int_1_11: | |
default: 1.0 | |
type: number | |
int_1_12: | |
default: 1.0 | |
type: number | |
int_1_13: | |
default: 1.0 | |
type: number | |
int_1_14: | |
default: 1.0 | |
type: number | |
int_1_15: | |
default: 1.0 | |
type: number | |
int_1_16: | |
default: 1.0 | |
type: number | |
int_1_17: | |
default: 1.0 | |
type: number | |
int_1_18: | |
default: 1.0 | |
type: number | |
int_1_19: | |
default: 1.0 | |
type: number | |
int_1_2: | |
default: 1.0 | |
type: number | |
int_1_20: | |
default: 1.0 | |
type: number | |
int_1_3: | |
default: 1.0 | |
type: number | |
int_1_4: | |
default: 1.0 | |
type: number | |
int_1_5: | |
default: 1.0 | |
type: number | |
int_1_6: | |
default: 1.0 | |
type: number | |
int_1_7: | |
default: 1.0 | |
type: number | |
int_1_8: | |
default: 1.0 | |
type: number | |
int_1_9: | |
default: 1.0 | |
type: number | |
int_20_1: | |
default: N.A. | |
type: string | |
int_20_10: | |
default: N.A. | |
type: string | |
int_20_11: | |
default: N.A. | |
type: string | |
int_20_12: | |
default: N.A. | |
type: string | |
int_20_13: | |
default: N.A. | |
type: string | |
int_20_14: | |
default: N.A. | |
type: string | |
int_20_15: | |
default: N.A. | |
type: string | |
int_20_16: | |
default: N.A. | |
type: string | |
int_20_17: | |
default: N.A. | |
type: string | |
int_20_18: | |
default: N.A. | |
type: string | |
int_20_19: | |
default: N.A. | |
type: string | |
int_20_2: | |
default: N.A. | |
type: string | |
int_20_20: | |
default: 1.0 | |
type: number | |
int_20_3: | |
default: N.A. | |
type: string | |
int_20_4: | |
default: N.A. | |
type: string | |
int_20_5: | |
default: N.A. | |
type: string | |
int_20_6: | |
default: N.A. | |
type: string | |
int_20_7: | |
default: N.A. | |
type: string | |
int_20_8: | |
default: N.A. | |
type: string | |
int_20_9: | |
default: N.A. | |
type: string | |
int_2_1: | |
default: N.A. | |
type: string | |
int_2_10: | |
default: 1.0 | |
type: number | |
int_2_11: | |
default: 1.0 | |
type: number | |
int_2_12: | |
default: 1.0 | |
type: number | |
int_2_13: | |
default: 1.0 | |
type: number | |
int_2_14: | |
default: 1.0 | |
type: number | |
int_2_15: | |
default: 1.0 | |
type: number | |
int_2_16: | |
default: 1.0 | |
type: number | |
int_2_17: | |
default: 1.0 | |
type: number | |
int_2_18: | |
default: 1.0 | |
type: number | |
int_2_19: | |
default: 1.0 | |
type: number | |
int_2_2: | |
default: 1.0 | |
type: number | |
int_2_20: | |
default: 1.0 | |
type: number | |
int_2_3: | |
default: 1.0 | |
type: number | |
int_2_4: | |
default: 1.0 | |
type: number | |
int_2_5: | |
default: 1.0 | |
type: number | |
int_2_6: | |
default: 1.0 | |
type: number | |
int_2_7: | |
default: 1.0 | |
type: number | |
int_2_8: | |
default: 1.0 | |
type: number | |
int_2_9: | |
default: 1.0 | |
type: number | |
int_3_1: | |
default: N.A. | |
type: string | |
int_3_10: | |
default: 1.0 | |
type: number | |
int_3_11: | |
default: 1.0 | |
type: number | |
int_3_12: | |
default: 1.0 | |
type: number | |
int_3_13: | |
default: 1.0 | |
type: number | |
int_3_14: | |
default: 1.0 | |
type: number | |
int_3_15: | |
default: 1.0 | |
type: number | |
int_3_16: | |
default: 1.0 | |
type: number | |
int_3_17: | |
default: 1.0 | |
type: number | |
int_3_18: | |
default: 1.0 | |
type: number | |
int_3_19: | |
default: 1.0 | |
type: number | |
int_3_2: | |
default: N.A. | |
type: string | |
int_3_20: | |
default: 1.0 | |
type: number | |
int_3_3: | |
default: 1.0 | |
type: number | |
int_3_4: | |
default: 1.0 | |
type: number | |
int_3_5: | |
default: 1.0 | |
type: number | |
int_3_6: | |
default: 1.0 | |
type: number | |
int_3_7: | |
default: 1.0 | |
type: number | |
int_3_8: | |
default: 1.0 | |
type: number | |
int_3_9: | |
default: 1.0 | |
type: number | |
int_4_1: | |
default: N.A. | |
type: string | |
int_4_10: | |
default: 1.0 | |
type: number | |
int_4_11: | |
default: 1.0 | |
type: number | |
int_4_12: | |
default: 1.0 | |
type: number | |
int_4_13: | |
default: 1.0 | |
type: number | |
int_4_14: | |
default: 1.0 | |
type: number | |
int_4_15: | |
default: 1.0 | |
type: number | |
int_4_16: | |
default: 1.0 | |
type: number | |
int_4_17: | |
default: 1.0 | |
type: number | |
int_4_18: | |
default: 1.0 | |
type: number | |
int_4_19: | |
default: 1.0 | |
type: number | |
int_4_2: | |
default: N.A. | |
type: string | |
int_4_20: | |
default: 1.0 | |
type: number | |
int_4_3: | |
default: N.A. | |
type: string | |
int_4_4: | |
default: 1.0 | |
type: number | |
int_4_5: | |
default: 1.0 | |
type: number | |
int_4_6: | |
default: 1.0 | |
type: number | |
int_4_7: | |
default: 1.0 | |
type: number | |
int_4_8: | |
default: 1.0 | |
type: number | |
int_4_9: | |
default: 1.0 | |
type: number | |
int_5_1: | |
default: N.A. | |
type: string | |
int_5_10: | |
default: 1.0 | |
type: number | |
int_5_11: | |
default: 1.0 | |
type: number | |
int_5_12: | |
default: 1.0 | |
type: number | |
int_5_13: | |
default: 1.0 | |
type: number | |
int_5_14: | |
default: 1.0 | |
type: number | |
int_5_15: | |
default: 1.0 | |
type: number | |
int_5_16: | |
default: 1.0 | |
type: number | |
int_5_17: | |
default: 1.0 | |
type: number | |
int_5_18: | |
default: 1.0 | |
type: number | |
int_5_19: | |
default: 1.0 | |
type: number | |
int_5_2: | |
default: N.A. | |
type: string | |
int_5_20: | |
default: 1.0 | |
type: number | |
int_5_3: | |
default: N.A. | |
type: string | |
int_5_4: | |
default: N.A. | |
type: string | |
int_5_5: | |
default: 1.0 | |
type: number | |
int_5_6: | |
default: 1.0 | |
type: number | |
int_5_7: | |
default: 1.0 | |
type: number | |
int_5_8: | |
default: 1.0 | |
type: number | |
int_5_9: | |
default: 1.0 | |
type: number | |
int_6_1: | |
default: N.A. | |
type: string | |
int_6_10: | |
default: 1.0 | |
type: number | |
int_6_11: | |
default: 1.0 | |
type: number | |
int_6_12: | |
default: 1.0 | |
type: number | |
int_6_13: | |
default: 1.0 | |
type: number | |
int_6_14: | |
default: 1.0 | |
type: number | |
int_6_15: | |
default: 1.0 | |
type: number | |
int_6_16: | |
default: 1.0 | |
type: number | |
int_6_17: | |
default: 1.0 | |
type: number | |
int_6_18: | |
default: 1.0 | |
type: number | |
int_6_19: | |
default: 1.0 | |
type: number | |
int_6_2: | |
default: N.A. | |
type: string | |
int_6_20: | |
default: 1.0 | |
type: number | |
int_6_3: | |
default: N.A. | |
type: string | |
int_6_4: | |
default: N.A. | |
type: string | |
int_6_5: | |
default: N.A. | |
type: string | |
int_6_6: | |
default: 1.0 | |
type: number | |
int_6_7: | |
default: 1.0 | |
type: number | |
int_6_8: | |
default: 1.0 | |
type: number | |
int_6_9: | |
default: 1.0 | |
type: number | |
int_7_1: | |
default: N.A. | |
type: string | |
int_7_10: | |
default: 1.0 | |
type: number | |
int_7_11: | |
default: 1.0 | |
type: number | |
int_7_12: | |
default: 1.0 | |
type: number | |
int_7_13: | |
default: 1.0 | |
type: number | |
int_7_14: | |
default: 1.0 | |
type: number | |
int_7_15: | |
default: 1.0 | |
type: number | |
int_7_16: | |
default: 1.0 | |
type: number | |
int_7_17: | |
default: 1.0 | |
type: number | |
int_7_18: | |
default: 1.0 | |
type: number | |
int_7_19: | |
default: 1.0 | |
type: number | |
int_7_2: | |
default: N.A. | |
type: string | |
int_7_20: | |
default: 1.0 | |
type: number | |
int_7_3: | |
default: N.A. | |
type: string | |
int_7_4: | |
default: N.A. | |
type: string | |
int_7_5: | |
default: N.A. | |
type: string | |
int_7_6: | |
default: N.A. | |
type: string | |
int_7_7: | |
default: 1.0 | |
type: number | |
int_7_8: | |
default: 1.0 | |
type: number | |
int_7_9: | |
default: 1.0 | |
type: number | |
int_8_1: | |
default: N.A. | |
type: string | |
int_8_10: | |
default: 1.0 | |
type: number | |
int_8_11: | |
default: 1.0 | |
type: number | |
int_8_12: | |
default: 1.0 | |
type: number | |
int_8_13: | |
default: 1.0 | |
type: number | |
int_8_14: | |
default: 1.0 | |
type: number | |
int_8_15: | |
default: 1.0 | |
type: number | |
int_8_16: | |
default: 1.0 | |
type: number | |
int_8_17: | |
default: 1.0 | |
type: number | |
int_8_18: | |
default: 1.0 | |
type: number | |
int_8_19: | |
default: 1.0 | |
type: number | |
int_8_2: | |
default: N.A. | |
type: string | |
int_8_20: | |
default: 1.0 | |
type: number | |
int_8_3: | |
default: N.A. | |
type: string | |
int_8_4: | |
default: N.A. | |
type: string | |
int_8_5: | |
default: N.A. | |
type: string | |
int_8_6: | |
default: N.A. | |
type: string | |
int_8_7: | |
default: N.A. | |
type: string | |
int_8_8: | |
default: 1.0 | |
type: number | |
int_8_9: | |
default: 1.0 | |
type: number | |
int_9_1: | |
default: N.A. | |
type: string | |
int_9_10: | |
default: 1.0 | |
type: number | |
int_9_11: | |
default: 1.0 | |
type: number | |
int_9_12: | |
default: 1.0 | |
type: number | |
int_9_13: | |
default: 1.0 | |
type: number | |
int_9_14: | |
default: 1.0 | |
type: number | |
int_9_15: | |
default: 1.0 | |
type: number | |
int_9_16: | |
default: 1.0 | |
type: number | |
int_9_17: | |
default: 1.0 | |
type: number | |
int_9_18: | |
default: 1.0 | |
type: number | |
int_9_19: | |
default: 1.0 | |
type: number | |
int_9_2: | |
default: N.A. | |
type: string | |
int_9_20: | |
default: 1.0 | |
type: number | |
int_9_3: | |
default: N.A. | |
type: string | |
int_9_4: | |
default: N.A. | |
type: string | |
int_9_5: | |
default: N.A. | |
type: string | |
int_9_6: | |
default: N.A. | |
type: string | |
int_9_7: | |
default: N.A. | |
type: string | |
int_9_8: | |
default: N.A. | |
type: string | |
int_9_9: | |
default: 1.0 | |
type: number | |
inter_rigid: | |
default: 1.0 | |
type: number | |
kcont: | |
default: 1.0 | |
type: number | |
keepwater: | |
default: false | |
description: TODO | |
type: boolean | |
kncs: | |
default: 1.0 | |
type: number | |
krg_cool1: | |
default: 100.0 | |
type: number | |
krg_cool2: | |
default: 100.0 | |
type: number | |
krg_cool3: | |
default: 100.0 | |
type: number | |
krg_hot: | |
default: 100.0 | |
type: number | |
ksurf: | |
default: 1.0 | |
type: number | |
ksym: | |
default: 10.0 | |
type: number | |
kzres: | |
default: 10.0 | |
type: number | |
ligand_param_fname: | |
default: '' | |
type: string | |
ligand_top_fname: | |
default: '' | |
type: string | |
log_level: | |
default: verbose | |
type: string | |
masy_cool1: | |
default: -1.0 | |
type: number | |
masy_cool2: | |
default: -0.1 | |
type: number | |
masy_cool3: | |
default: -0.1 | |
type: number | |
masy_hot: | |
default: -1.0 | |
type: number | |
mrswi_cool1: | |
default: 0.5 | |
type: number | |
mrswi_cool2: | |
default: 0.5 | |
type: number | |
mrswi_cool3: | |
default: 0.5 | |
type: number | |
mrswi_hot: | |
default: 0.5 | |
type: number | |
ncs_end1_1: | |
default: '' | |
type: string | |
ncs_end1_2: | |
default: '' | |
type: string | |
ncs_end1_3: | |
default: '' | |
type: string | |
ncs_end1_4: | |
default: '' | |
type: string | |
ncs_end1_5: | |
default: '' | |
type: string | |
ncs_end2_1: | |
default: '' | |
type: string | |
ncs_end2_2: | |
default: '' | |
type: string | |
ncs_end2_3: | |
default: '' | |
type: string | |
ncs_end2_4: | |
default: '' | |
type: string | |
ncs_end2_5: | |
default: '' | |
type: string | |
ncs_on: | |
default: false | |
description: TODO | |
type: boolean | |
ncs_seg1_1: | |
default: '' | |
type: string | |
ncs_seg1_2: | |
default: '' | |
type: string | |
ncs_seg1_3: | |
default: '' | |
type: string | |
ncs_seg1_4: | |
default: '' | |
type: string | |
ncs_seg1_5: | |
default: '' | |
type: string | |
ncs_seg2_1: | |
default: '' | |
type: string | |
ncs_seg2_2: | |
default: '' | |
type: string | |
ncs_seg2_3: | |
default: '' | |
type: string | |
ncs_seg2_4: | |
default: '' | |
type: string | |
ncs_seg2_5: | |
default: '' | |
type: string | |
ncs_sta1_1: | |
default: '' | |
type: string | |
ncs_sta1_2: | |
default: '' | |
type: string | |
ncs_sta1_3: | |
default: '' | |
type: string | |
ncs_sta1_4: | |
default: '' | |
type: string | |
ncs_sta1_5: | |
default: '' | |
type: string | |
ncs_sta2_1: | |
default: '' | |
type: string | |
ncs_sta2_2: | |
default: '' | |
type: string | |
ncs_sta2_3: | |
default: '' | |
type: string | |
ncs_sta2_4: | |
default: '' | |
type: string | |
ncs_sta2_5: | |
default: '' | |
type: string | |
ncvpart: | |
default: 2 | |
type: number | |
nfle_1: | |
default: 0 | |
type: number | |
nfle_10: | |
default: 0 | |
type: number | |
nfle_11: | |
default: 0 | |
type: number | |
nfle_12: | |
default: 0 | |
type: number | |
nfle_13: | |
default: 0 | |
type: number | |
nfle_14: | |
default: 0 | |
type: number | |
nfle_15: | |
default: 0 | |
type: number | |
nfle_16: | |
default: 0 | |
type: number | |
nfle_17: | |
default: 0 | |
type: number | |
nfle_18: | |
default: 0 | |
type: number | |
nfle_19: | |
default: 0 | |
type: number | |
nfle_2: | |
default: 0 | |
type: number | |
nfle_20: | |
default: 0 | |
type: number | |
nfle_3: | |
default: 0 | |
type: number | |
nfle_4: | |
default: 0 | |
type: number | |
nfle_5: | |
default: 0 | |
type: number | |
nfle_6: | |
default: 0 | |
type: number | |
nfle_7: | |
default: 0 | |
type: number | |
nfle_8: | |
default: 0 | |
type: number | |
nfle_9: | |
default: 0 | |
type: number | |
noecv: | |
default: false | |
description: TODO | |
type: boolean | |
nseg_1: | |
default: -1 | |
type: number | |
nseg_10: | |
default: -1 | |
type: number | |
nseg_11: | |
default: -1 | |
type: number | |
nseg_12: | |
default: -1 | |
type: number | |
nseg_13: | |
default: -1 | |
type: number | |
nseg_14: | |
default: -1 | |
type: number | |
nseg_15: | |
default: -1 | |
type: number | |
nseg_16: | |
default: -1 | |
type: number | |
nseg_17: | |
default: -1 | |
type: number | |
nseg_18: | |
default: -1 | |
type: number | |
nseg_19: | |
default: -1 | |
type: number | |
nseg_2: | |
default: -1 | |
type: number | |
nseg_20: | |
default: -1 | |
type: number | |
nseg_3: | |
default: -1 | |
type: number | |
nseg_4: | |
default: -1 | |
type: number | |
nseg_5: | |
default: -1 | |
type: number | |
nseg_6: | |
default: -1 | |
type: number | |
nseg_7: | |
default: -1 | |
type: number | |
nseg_8: | |
default: -1 | |
type: number | |
nseg_9: | |
default: -1 | |
type: number | |
ntrials: | |
default: 5 | |
type: number | |
numc2sym: | |
default: 0 | |
type: number | |
numc3sym: | |
default: 0 | |
type: number | |
numc4sym: | |
default: 0 | |
type: number | |
numc5sym: | |
default: 0 | |
type: number | |
numc6sym: | |
default: 0 | |
type: number | |
numncs: | |
default: 0 | |
type: number | |
nums3sym: | |
default: 0 | |
type: number | |
par_nonbonded: | |
default: OPLSX | |
type: string | |
prot_segid_1: | |
default: A | |
type: string | |
prot_segid_10: | |
default: J | |
type: string | |
prot_segid_11: | |
default: K | |
type: string | |
prot_segid_12: | |
default: L | |
type: string | |
prot_segid_13: | |
default: M | |
type: string | |
prot_segid_14: | |
default: N | |
type: string | |
prot_segid_15: | |
default: O | |
type: string | |
prot_segid_16: | |
default: P | |
type: string | |
prot_segid_17: | |
default: Q | |
type: string | |
prot_segid_18: | |
default: R | |
type: string | |
prot_segid_19: | |
default: S | |
type: string | |
prot_segid_2: | |
default: B | |
type: string | |
prot_segid_20: | |
default: T | |
type: string | |
prot_segid_3: | |
default: C | |
type: string | |
prot_segid_4: | |
default: D | |
type: string | |
prot_segid_5: | |
default: E | |
type: string | |
prot_segid_6: | |
default: F | |
type: string | |
prot_segid_7: | |
default: G | |
type: string | |
prot_segid_8: | |
default: H | |
type: string | |
prot_segid_9: | |
default: I | |
type: string | |
ranair: | |
default: false | |
description: TODO | |
type: boolean | |
randorien: | |
default: true | |
description: TODO | |
type: boolean | |
rigidmini: | |
default: true | |
description: TODO | |
type: boolean | |
rigidtrans: | |
default: true | |
description: TODO | |
type: boolean | |
rotate180: | |
default: true | |
description: TODO | |
type: boolean | |
rswi_cool1: | |
default: 0.5 | |
type: number | |
rswi_cool2: | |
default: 0.5 | |
type: number | |
rswi_cool3: | |
default: 0.5 | |
type: number | |
rswi_hot: | |
default: 0.5 | |
type: number | |
s3sym_end1_1: | |
default: '' | |
type: string | |
s3sym_end1_2: | |
default: '' | |
type: string | |
s3sym_end1_3: | |
default: '' | |
type: string | |
s3sym_end1_4: | |
default: '' | |
type: string | |
s3sym_end2_1: | |
default: '' | |
type: string | |
s3sym_end2_2: | |
default: '' | |
type: string | |
s3sym_end2_3: | |
default: '' | |
type: string | |
s3sym_end2_4: | |
default: '' | |
type: string | |
s3sym_end3_1: | |
default: '' | |
type: string | |
s3sym_end3_2: | |
default: '' | |
type: string | |
s3sym_end3_3: | |
default: '' | |
type: string | |
s3sym_end3_4: | |
default: '' | |
type: string | |
s3sym_seg1_1: | |
default: '' | |
type: string | |
s3sym_seg1_2: | |
default: '' | |
type: string | |
s3sym_seg1_3: | |
default: '' | |
type: string | |
s3sym_seg1_4: | |
default: '' | |
type: string | |
s3sym_seg2_1: | |
default: '' | |
type: string | |
s3sym_seg2_2: | |
default: '' | |
type: string | |
s3sym_seg2_3: | |
default: '' | |
type: string | |
s3sym_seg2_4: | |
default: '' | |
type: string | |
s3sym_seg3_1: | |
default: '' | |
type: string | |
s3sym_seg3_2: | |
default: '' | |
type: string | |
s3sym_seg3_3: | |
default: '' | |
type: string | |
s3sym_seg3_4: | |
default: '' | |
type: string | |
s3sym_sta1_1: | |
default: '' | |
type: string | |
s3sym_sta1_2: | |
default: '' | |
type: string | |
s3sym_sta1_3: | |
default: '' | |
type: string | |
s3sym_sta1_4: | |
default: '' | |
type: string | |
s3sym_sta2_1: | |
default: '' | |
type: string | |
s3sym_sta2_2: | |
default: '' | |
type: string | |
s3sym_sta2_3: | |
default: '' | |
type: string | |
s3sym_sta2_4: | |
default: '' | |
type: string | |
s3sym_sta3_1: | |
default: '' | |
type: string | |
s3sym_sta3_2: | |
default: '' | |
type: string | |
s3sym_sta3_3: | |
default: '' | |
type: string | |
s3sym_sta3_4: | |
default: '' | |
type: string | |
sampling: | |
default: 5 | |
type: number | |
shape_1: | |
default: false | |
description: TODO | |
type: boolean | |
shape_10: | |
default: false | |
description: TODO | |
type: boolean | |
shape_11: | |
default: false | |
description: TODO | |
type: boolean | |
shape_12: | |
default: false | |
description: TODO | |
type: boolean | |
shape_13: | |
default: false | |
description: TODO | |
type: boolean | |
shape_14: | |
default: false | |
description: TODO | |
type: boolean | |
shape_15: | |
default: false | |
description: TODO | |
type: boolean | |
shape_16: | |
default: false | |
description: TODO | |
type: boolean | |
shape_17: | |
default: false | |
description: TODO | |
type: boolean | |
shape_18: | |
default: false | |
description: TODO | |
type: boolean | |
shape_19: | |
default: false | |
description: TODO | |
type: boolean | |
shape_2: | |
default: false | |
description: TODO | |
type: boolean | |
shape_20: | |
default: false | |
description: TODO | |
type: boolean | |
shape_3: | |
default: false | |
description: TODO | |
type: boolean | |
shape_4: | |
default: false | |
description: TODO | |
type: boolean | |
shape_5: | |
default: false | |
description: TODO | |
type: boolean | |
shape_6: | |
default: false | |
description: TODO | |
type: boolean | |
shape_7: | |
default: false | |
description: TODO | |
type: boolean | |
shape_8: | |
default: false | |
description: TODO | |
type: boolean | |
shape_9: | |
default: false | |
description: TODO | |
type: boolean | |
skip_struc: | |
default: 0 | |
type: number | |
start_fle_10_1: | |
default: '' | |
type: string | |
start_fle_10_2: | |
default: '' | |
type: string | |
start_fle_10_3: | |
default: '' | |
type: string | |
start_fle_10_4: | |
default: '' | |
type: string | |
start_fle_10_5: | |
default: '' | |
type: string | |
start_fle_11_1: | |
default: '' | |
type: string | |
start_fle_11_2: | |
default: '' | |
type: string | |
start_fle_11_3: | |
default: '' | |
type: string | |
start_fle_11_4: | |
default: '' | |
type: string | |
start_fle_11_5: | |
default: '' | |
type: string | |
start_fle_12_1: | |
default: '' | |
type: string | |
start_fle_12_2: | |
default: '' | |
type: string | |
start_fle_12_3: | |
default: '' | |
type: string | |
start_fle_12_4: | |
default: '' | |
type: string | |
start_fle_12_5: | |
default: '' | |
type: string | |
start_fle_13_1: | |
default: '' | |
type: string | |
start_fle_13_2: | |
default: '' | |
type: string | |
start_fle_13_3: | |
default: '' | |
type: string | |
start_fle_13_4: | |
default: '' | |
type: string | |
start_fle_13_5: | |
default: '' | |
type: string | |
start_fle_14_1: | |
default: '' | |
type: string | |
start_fle_14_2: | |
default: '' | |
type: string | |
start_fle_14_3: | |
default: '' | |
type: string | |
start_fle_14_4: | |
default: '' | |
type: string | |
start_fle_14_5: | |
default: '' | |
type: string | |
start_fle_15_1: | |
default: '' | |
type: string | |
start_fle_15_2: | |
default: '' | |
type: string | |
start_fle_15_3: | |
default: '' | |
type: string | |
start_fle_15_4: | |
default: '' | |
type: string | |
start_fle_15_5: | |
default: '' | |
type: string | |
start_fle_16_1: | |
default: '' | |
type: string | |
start_fle_16_2: | |
default: '' | |
type: string | |
start_fle_16_3: | |
default: '' | |
type: string | |
start_fle_16_4: | |
default: '' | |
type: string | |
start_fle_16_5: | |
default: '' | |
type: string | |
start_fle_17_1: | |
default: '' | |
type: string | |
start_fle_17_2: | |
default: '' | |
type: string | |
start_fle_17_3: | |
default: '' | |
type: string | |
start_fle_17_4: | |
default: '' | |
type: string | |
start_fle_17_5: | |
default: '' | |
type: string | |
start_fle_18_1: | |
default: '' | |
type: string | |
start_fle_18_2: | |
default: '' | |
type: string | |
start_fle_18_3: | |
default: '' | |
type: string | |
start_fle_18_4: | |
default: '' | |
type: string | |
start_fle_18_5: | |
default: '' | |
type: string | |
start_fle_19_1: | |
default: '' | |
type: string | |
start_fle_19_2: | |
default: '' | |
type: string | |
start_fle_19_3: | |
default: '' | |
type: string | |
start_fle_19_4: | |
default: '' | |
type: string | |
start_fle_19_5: | |
default: '' | |
type: string | |
start_fle_1_1: | |
default: '' | |
type: string | |
start_fle_1_2: | |
default: '' | |
type: string | |
start_fle_1_3: | |
default: '' | |
type: string | |
start_fle_1_4: | |
default: '' | |
type: string | |
start_fle_1_5: | |
default: '' | |
type: string | |
start_fle_20_1: | |
default: '' | |
type: string | |
start_fle_20_2: | |
default: '' | |
type: string | |
start_fle_20_3: | |
default: '' | |
type: string | |
start_fle_20_4: | |
default: '' | |
type: string | |
start_fle_20_5: | |
default: '' | |
type: string | |
start_fle_2_1: | |
default: '' | |
type: string | |
start_fle_2_2: | |
default: '' | |
type: string | |
start_fle_2_3: | |
default: '' | |
type: string | |
start_fle_2_4: | |
default: '' | |
type: string | |
start_fle_2_5: | |
default: '' | |
type: string | |
start_fle_3_1: | |
default: '' | |
type: string | |
start_fle_3_2: | |
default: '' | |
type: string | |
start_fle_3_3: | |
default: '' | |
type: string | |
start_fle_3_4: | |
default: '' | |
type: string | |
start_fle_3_5: | |
default: '' | |
type: string | |
start_fle_4_1: | |
default: '' | |
type: string | |
start_fle_4_2: | |
default: '' | |
type: string | |
start_fle_4_3: | |
default: '' | |
type: string | |
start_fle_4_4: | |
default: '' | |
type: string | |
start_fle_4_5: | |
default: '' | |
type: string | |
start_fle_5_1: | |
default: '' | |
type: string | |
start_fle_5_2: | |
default: '' | |
type: string | |
start_fle_5_3: | |
default: '' | |
type: string | |
start_fle_5_4: | |
default: '' | |
type: string | |
start_fle_5_5: | |
default: '' | |
type: string | |
start_fle_6_1: | |
default: '' | |
type: string | |
start_fle_6_2: | |
default: '' | |
type: string | |
start_fle_6_3: | |
default: '' | |
type: string | |
start_fle_6_4: | |
default: '' | |
type: string | |
start_fle_6_5: | |
default: '' | |
type: string | |
start_fle_7_1: | |
default: '' | |
type: string | |
start_fle_7_2: | |
default: '' | |
type: string | |
start_fle_7_3: | |
default: '' | |
type: string | |
start_fle_7_4: | |
default: '' | |
type: string | |
start_fle_7_5: | |
default: '' | |
type: string | |
start_fle_8_1: | |
default: '' | |
type: string | |
start_fle_8_2: | |
default: '' | |
type: string | |
start_fle_8_3: | |
default: '' | |
type: string | |
start_fle_8_4: | |
default: '' | |
type: string | |
start_fle_8_5: | |
default: '' | |
type: string | |
start_fle_9_1: | |
default: '' | |
type: string | |
start_fle_9_2: | |
default: '' | |
type: string | |
start_fle_9_3: | |
default: '' | |
type: string | |
start_fle_9_4: | |
default: '' | |
type: string | |
start_fle_9_5: | |
default: '' | |
type: string | |
start_seg_1: | |
default: '' | |
type: string | |
start_seg_10: | |
default: '' | |
type: string | |
start_seg_10_1: | |
default: '' | |
type: string | |
start_seg_10_10: | |
default: '' | |
type: string | |
start_seg_10_2: | |
default: '' | |
type: string | |
start_seg_10_3: | |
default: '' | |
type: string | |
start_seg_10_4: | |
default: '' | |
type: string | |
start_seg_10_5: | |
default: '' | |
type: string | |
start_seg_10_6: | |
default: '' | |
type: string | |
start_seg_10_7: | |
default: '' | |
type: string | |
start_seg_10_8: | |
default: '' | |
type: string | |
start_seg_10_9: | |
default: '' | |
type: string | |
start_seg_11_1: | |
default: '' | |
type: string | |
start_seg_11_10: | |
default: '' | |
type: string | |
start_seg_11_2: | |
default: '' | |
type: string | |
start_seg_11_3: | |
default: '' | |
type: string | |
start_seg_11_4: | |
default: '' | |
type: string | |
start_seg_11_5: | |
default: '' | |
type: string | |
start_seg_11_6: | |
default: '' | |
type: string | |
start_seg_11_7: | |
default: '' | |
type: string | |
start_seg_11_8: | |
default: '' | |
type: string | |
start_seg_11_9: | |
default: '' | |
type: string | |
start_seg_12_1: | |
default: '' | |
type: string | |
start_seg_12_10: | |
default: '' | |
type: string | |
start_seg_12_2: | |
default: '' | |
type: string | |
start_seg_12_3: | |
default: '' | |
type: string | |
start_seg_12_4: | |
default: '' | |
type: string | |
start_seg_12_5: | |
default: '' | |
type: string | |
start_seg_12_6: | |
default: '' | |
type: string | |
start_seg_12_7: | |
default: '' | |
type: string | |
start_seg_12_8: | |
default: '' | |
type: string | |
start_seg_12_9: | |
default: '' | |
type: string | |
start_seg_13_1: | |
default: '' | |
type: string | |
start_seg_13_10: | |
default: '' | |
type: string | |
start_seg_13_2: | |
default: '' | |
type: string | |
start_seg_13_3: | |
default: '' | |
type: string | |
start_seg_13_4: | |
default: '' | |
type: string | |
start_seg_13_5: | |
default: '' | |
type: string | |
start_seg_13_6: | |
default: '' | |
type: string | |
start_seg_13_7: | |
default: '' | |
type: string | |
start_seg_13_8: | |
default: '' | |
type: string | |
start_seg_13_9: | |
default: '' | |
type: string | |
start_seg_14_1: | |
default: '' | |
type: string | |
start_seg_14_10: | |
default: '' | |
type: string | |
start_seg_14_2: | |
default: '' | |
type: string | |
start_seg_14_3: | |
default: '' | |
type: string | |
start_seg_14_4: | |
default: '' | |
type: string | |
start_seg_14_5: | |
default: '' | |
type: string | |
start_seg_14_6: | |
default: '' | |
type: string | |
start_seg_14_7: | |
default: '' | |
type: string | |
start_seg_14_8: | |
default: '' | |
type: string | |
start_seg_14_9: | |
default: '' | |
type: string | |
start_seg_15_1: | |
default: '' | |
type: string | |
start_seg_15_10: | |
default: '' | |
type: string | |
start_seg_15_2: | |
default: '' | |
type: string | |
start_seg_15_3: | |
default: '' | |
type: string | |
start_seg_15_4: | |
default: '' | |
type: string | |
start_seg_15_5: | |
default: '' | |
type: string | |
start_seg_15_6: | |
default: '' | |
type: string | |
start_seg_15_7: | |
default: '' | |
type: string | |
start_seg_15_8: | |
default: '' | |
type: string | |
start_seg_15_9: | |
default: '' | |
type: string | |
start_seg_16_1: | |
default: '' | |
type: string | |
start_seg_16_10: | |
default: '' | |
type: string | |
start_seg_16_2: | |
default: '' | |
type: string | |
start_seg_16_3: | |
default: '' | |
type: string | |
start_seg_16_4: | |
default: '' | |
type: string | |
start_seg_16_5: | |
default: '' | |
type: string | |
start_seg_16_6: | |
default: '' | |
type: string | |
start_seg_16_7: | |
default: '' | |
type: string | |
start_seg_16_8: | |
default: '' | |
type: string | |
start_seg_16_9: | |
default: '' | |
type: string | |
start_seg_17_1: | |
default: '' | |
type: string | |
start_seg_17_10: | |
default: '' | |
type: string | |
start_seg_17_2: | |
default: '' | |
type: string | |
start_seg_17_3: | |
default: '' | |
type: string | |
start_seg_17_4: | |
default: '' | |
type: string | |
start_seg_17_5: | |
default: '' | |
type: string | |
start_seg_17_6: | |
default: '' | |
type: string | |
start_seg_17_7: | |
default: '' | |
type: string | |
start_seg_17_8: | |
default: '' | |
type: string | |
start_seg_17_9: | |
default: '' | |
type: string | |
start_seg_18_1: | |
default: '' | |
type: string | |
start_seg_18_10: | |
default: '' | |
type: string | |
start_seg_18_2: | |
default: '' | |
type: string | |
start_seg_18_3: | |
default: '' | |
type: string | |
start_seg_18_4: | |
default: '' | |
type: string | |
start_seg_18_5: | |
default: '' | |
type: string | |
start_seg_18_6: | |
default: '' | |
type: string | |
start_seg_18_7: | |
default: '' | |
type: string | |
start_seg_18_8: | |
default: '' | |
type: string | |
start_seg_18_9: | |
default: '' | |
type: string | |
start_seg_19_1: | |
default: '' | |
type: string | |
start_seg_19_10: | |
default: '' | |
type: string | |
start_seg_19_2: | |
default: '' | |
type: string | |
start_seg_19_3: | |
default: '' | |
type: string | |
start_seg_19_4: | |
default: '' | |
type: string | |
start_seg_19_5: | |
default: '' | |
type: string | |
start_seg_19_6: | |
default: '' | |
type: string | |
start_seg_19_7: | |
default: '' | |
type: string | |
start_seg_19_8: | |
default: '' | |
type: string | |
start_seg_19_9: | |
default: '' | |
type: string | |
start_seg_1_1: | |
default: '' | |
type: string | |
start_seg_1_10: | |
default: '' | |
type: string | |
start_seg_1_2: | |
default: '' | |
type: string | |
start_seg_1_3: | |
default: '' | |
type: string | |
start_seg_1_4: | |
default: '' | |
type: string | |
start_seg_1_5: | |
default: '' | |
type: string | |
start_seg_1_6: | |
default: '' | |
type: string | |
start_seg_1_7: | |
default: '' | |
type: string | |
start_seg_1_8: | |
default: '' | |
type: string | |
start_seg_1_9: | |
default: '' | |
type: string | |
start_seg_2: | |
default: '' | |
type: string | |
start_seg_20_1: | |
default: '' | |
type: string | |
start_seg_20_10: | |
default: '' | |
type: string | |
start_seg_20_2: | |
default: '' | |
type: string | |
start_seg_20_3: | |
default: '' | |
type: string | |
start_seg_20_4: | |
default: '' | |
type: string | |
start_seg_20_5: | |
default: '' | |
type: string | |
start_seg_20_6: | |
default: '' | |
type: string | |
start_seg_20_7: | |
default: '' | |
type: string | |
start_seg_20_8: | |
default: '' | |
type: string | |
start_seg_20_9: | |
default: '' | |
type: string | |
start_seg_2_1: | |
default: '' | |
type: string | |
start_seg_2_10: | |
default: '' | |
type: string | |
start_seg_2_2: | |
default: '' | |
type: string | |
start_seg_2_3: | |
default: '' | |
type: string | |
start_seg_2_4: | |
default: '' | |
type: string | |
start_seg_2_5: | |
default: '' | |
type: string | |
start_seg_2_6: | |
default: '' | |
type: string | |
start_seg_2_7: | |
default: '' | |
type: string | |
start_seg_2_8: | |
default: '' | |
type: string | |
start_seg_2_9: | |
default: '' | |
type: string | |
start_seg_3: | |
default: '' | |
type: string | |
start_seg_3_1: | |
default: '' | |
type: string | |
start_seg_3_10: | |
default: '' | |
type: string | |
start_seg_3_2: | |
default: '' | |
type: string | |
start_seg_3_3: | |
default: '' | |
type: string | |
start_seg_3_4: | |
default: '' | |
type: string | |
start_seg_3_5: | |
default: '' | |
type: string | |
start_seg_3_6: | |
default: '' | |
type: string | |
start_seg_3_7: | |
default: '' | |
type: string | |
start_seg_3_8: | |
default: '' | |
type: string | |
start_seg_3_9: | |
default: '' | |
type: string | |
start_seg_4: | |
default: '' | |
type: string | |
start_seg_4_1: | |
default: '' | |
type: string | |
start_seg_4_10: | |
default: '' | |
type: string | |
start_seg_4_2: | |
default: '' | |
type: string | |
start_seg_4_3: | |
default: '' | |
type: string | |
start_seg_4_4: | |
default: '' | |
type: string | |
start_seg_4_5: | |
default: '' | |
type: string | |
start_seg_4_6: | |
default: '' | |
type: string | |
start_seg_4_7: | |
default: '' | |
type: string | |
start_seg_4_8: | |
default: '' | |
type: string | |
start_seg_4_9: | |
default: '' | |
type: string | |
start_seg_5: | |
default: '' | |
type: string | |
start_seg_5_1: | |
default: '' | |
type: string | |
start_seg_5_10: | |
default: '' | |
type: string | |
start_seg_5_2: | |
default: '' | |
type: string | |
start_seg_5_3: | |
default: '' | |
type: string | |
start_seg_5_4: | |
default: '' | |
type: string | |
start_seg_5_5: | |
default: '' | |
type: string | |
start_seg_5_6: | |
default: '' | |
type: string | |
start_seg_5_7: | |
default: '' | |
type: string | |
start_seg_5_8: | |
default: '' | |
type: string | |
start_seg_5_9: | |
default: '' | |
type: string | |
start_seg_6: | |
default: '' | |
type: string | |
start_seg_7: | |
default: '' | |
type: string | |
start_seg_7_1: | |
default: '' | |
type: string | |
start_seg_7_10: | |
default: '' | |
type: string | |
start_seg_7_2: | |
default: '' | |
type: string | |
start_seg_7_3: | |
default: '' | |
type: string | |
start_seg_7_4: | |
default: '' | |
type: string | |
start_seg_7_5: | |
default: '' | |
type: string | |
start_seg_7_6: | |
default: '' | |
type: string | |
start_seg_7_7: | |
default: '' | |
type: string | |
start_seg_7_8: | |
default: '' | |
type: string | |
start_seg_7_9: | |
default: '' | |
type: string | |
start_seg_8: | |
default: '' | |
type: string | |
start_seg_8_1: | |
default: '' | |
type: string | |
start_seg_8_10: | |
default: '' | |
type: string | |
start_seg_8_2: | |
default: '' | |
type: string | |
start_seg_8_3: | |
default: '' | |
type: string | |
start_seg_8_4: | |
default: '' | |
type: string | |
start_seg_8_5: | |
default: '' | |
type: string | |
start_seg_8_6: | |
default: '' | |
type: string | |
start_seg_8_7: | |
default: '' | |
type: string | |
start_seg_8_8: | |
default: '' | |
type: string | |
start_seg_8_9: | |
default: '' | |
type: string | |
start_seg_9: | |
default: '' | |
type: string | |
start_seg_9_1: | |
default: '' | |
type: string | |
start_seg_9_10: | |
default: '' | |
type: string | |
start_seg_9_2: | |
default: '' | |
type: string | |
start_seg_9_3: | |
default: '' | |
type: string | |
start_seg_9_4: | |
default: '' | |
type: string | |
start_seg_9_5: | |
default: '' | |
type: string | |
start_seg_9_6: | |
default: '' | |
type: string | |
start_seg_9_7: | |
default: '' | |
type: string | |
start_seg_9_8: | |
default: '' | |
type: string | |
start_seg_9_9: | |
default: '' | |
type: string | |
structures: | |
default: 1000 | |
type: number | |
surfrest: | |
default: false | |
description: TODO | |
type: boolean | |
sym_on: | |
default: false | |
description: TODO | |
type: boolean | |
tolerance: | |
default: 0 | |
type: number | |
unamb_cool1: | |
default: 10 | |
type: number | |
unamb_cool2: | |
default: 50 | |
type: number | |
unamb_cool3: | |
default: 50 | |
type: number | |
unamb_hot: | |
default: 10 | |
type: number | |
unambig_fname: | |
default: '' | |
type: string | |
w_air: | |
default: 0.01 | |
type: number | |
w_bsa: | |
default: -0.01 | |
type: number | |
w_cdih: | |
default: 0.0 | |
type: number | |
w_dani: | |
default: 0.01 | |
type: number | |
w_deint: | |
default: 0.0 | |
type: number | |
w_desolv: | |
default: 1.0 | |
type: number | |
w_dist: | |
default: 0.01 | |
type: number | |
w_elec: | |
default: 1.0 | |
type: number | |
w_lcc: | |
default: -400.0 | |
type: number | |
w_rg: | |
default: 0.1 | |
type: number | |
w_sani: | |
default: 0.1 | |
type: number | |
w_sym: | |
default: 0.1 | |
type: number | |
w_vdw: | |
default: 0.01 | |
type: number | |
w_vean: | |
default: 0.1 | |
type: number | |
w_xpcs: | |
default: 0.1 | |
type: number | |
w_xrdc: | |
default: 0.1 | |
type: number | |
w_zres: | |
default: 0.1 | |
type: number | |
required: [] | |
type: object | |
tomSchema: {} | |
uiSchema: {} | |
- category: sampling | |
description: HADDOCK3 Lightdock module. | |
id: lightdock | |
label: Run Lightdock as a HADDOCK3 module. | |
schema: | |
properties: | |
glowworms: | |
default: 200 | |
type: number | |
ligand_active: | |
default: '' | |
type: string | |
ligand_chains: | |
default: B | |
type: string | |
ligand_passive: | |
default: '' | |
type: string | |
noh: | |
default: true | |
description: TODO | |
type: boolean | |
noxt: | |
default: true | |
description: TODO | |
type: boolean | |
receptor_active: | |
default: '' | |
type: string | |
receptor_chains: | |
default: A | |
type: string | |
receptor_passive: | |
default: '' | |
type: string | |
restraints: | |
default: false | |
description: TODO | |
type: boolean | |
scoring: | |
default: fastdfire | |
type: string | |
steps: | |
default: 100 | |
type: number | |
swarms: | |
default: 400 | |
type: number | |
top: | |
default: 10 | |
type: number | |
required: [] | |
type: object | |
tomSchema: {} | |
uiSchema: {} | |
- category: topology | |
description: HADDOCK3 module to create CNS all-atom topologies. | |
id: topoaa | |
label: Create and manage CNS all-atom topology. | |
schema: | |
properties: | |
autohis: | |
default: true | |
description: TODO | |
type: boolean | |
delenph: | |
default: true | |
description: TODO | |
type: boolean | |
iniseed: | |
default: 917 | |
type: number | |
input: | |
properties: | |
mol1: | |
properties: | |
cg: | |
default: false | |
description: TODO | |
type: boolean | |
cyclicpept: | |
default: false | |
description: TODO | |
type: boolean | |
dna: | |
default: false | |
description: TODO | |
type: boolean | |
fix_origin: | |
default: false | |
description: TODO | |
type: boolean | |
hisd_1: | |
default: 0 | |
type: number | |
hisd_10: | |
default: 0 | |
type: number | |
hisd_2: | |
default: 0 | |
type: number | |
hisd_3: | |
default: 0 | |
type: number | |
hisd_4: | |
default: 0 | |
type: number | |
hisd_5: | |
default: 0 | |
type: number | |
hisd_6: | |
default: 0 | |
type: number | |
hisd_7: | |
default: 0 | |
type: number | |
hisd_8: | |
default: 0 | |
type: number | |
hisd_9: | |
default: 0 | |
type: number | |
hise_1: | |
default: 0 | |
type: number | |
hise_10: | |
default: 0 | |
type: number | |
hise_2: | |
default: 0 | |
type: number | |
hise_3: | |
default: 0 | |
type: number | |
hise_4: | |
default: 0 | |
type: number | |
hise_5: | |
default: 0 | |
type: number | |
hise_6: | |
default: 0 | |
type: number | |
hise_7: | |
default: 0 | |
type: number | |
hise_8: | |
default: 0 | |
type: number | |
hise_9: | |
default: 0 | |
type: number | |
nhisd: | |
default: 0 | |
type: number | |
nhise: | |
default: 0 | |
type: number | |
prot_segid: | |
default: A | |
type: string | |
shape: | |
default: false | |
description: TODO | |
type: boolean | |
required: [] | |
type: object | |
mol10: | |
properties: | |
cg: | |
default: false | |
description: TODO | |
type: boolean | |
cyclicpept: | |
default: false | |
description: TODO | |
type: boolean | |
dna: | |
default: false | |
description: TODO | |
type: boolean | |
fix_origin: | |
default: false | |
description: TODO | |
type: boolean | |
hisd_1: | |
default: 0 | |
type: number | |
hisd_10: | |
default: 0 | |
type: number | |
hisd_2: | |
default: 0 | |
type: number | |
hisd_3: | |
default: 0 | |
type: number | |
hisd_4: | |
default: 0 | |
type: number | |
hisd_5: | |
default: 0 | |
type: number | |
hisd_6: | |
default: 0 | |
type: number | |
hisd_7: | |
default: 0 | |
type: number | |
hisd_8: | |
default: 0 | |
type: number | |
hisd_9: | |
default: 0 | |
type: number | |
hise_1: | |
default: 0 | |
type: number | |
hise_10: | |
default: 0 | |
type: number | |
hise_2: | |
default: 0 | |
type: number | |
hise_3: | |
default: 0 | |
type: number | |
hise_4: | |
default: 0 | |
type: number | |
hise_5: | |
default: 0 | |
type: number | |
hise_6: | |
default: 0 | |
type: number | |
hise_7: | |
default: 0 | |
type: number | |
hise_8: | |
default: 0 | |
type: number | |
hise_9: | |
default: 0 | |
type: number | |
nhisd: | |
default: 0 | |
type: number | |
nhise: | |
default: 0 | |
type: number | |
prot_segid: | |
default: J | |
type: string | |
shape: | |
default: false | |
description: TODO | |
type: boolean | |
required: [] | |
type: object | |
mol11: | |
properties: | |
cg: | |
default: false | |
description: TODO | |
type: boolean | |
cyclicpept: | |
default: false | |
description: TODO | |
type: boolean | |
dna: | |
default: false | |
description: TODO | |
type: boolean | |
fix_origin: | |
default: false | |
description: TODO | |
type: boolean | |
hisd_1: | |
default: 0 | |
type: number | |
hisd_10: | |
default: 0 | |
type: number | |
hisd_2: | |
default: 0 | |
type: number | |
hisd_3: | |
default: 0 | |
type: number | |
hisd_4: | |
default: 0 | |
type: number | |
hisd_5: | |
default: 0 | |
type: number | |
hisd_6: | |
default: 0 | |
type: number | |
hisd_7: | |
default: 0 | |
type: number | |
hisd_8: | |
default: 0 | |
type: number | |
hisd_9: | |
default: 0 | |
type: number | |
hise_1: | |
default: 0 | |
type: number | |
hise_10: | |
default: 0 | |
type: number | |
hise_2: | |
default: 0 | |
type: number | |
hise_3: | |
default: 0 | |
type: number | |
hise_4: | |
default: 0 | |
type: number | |
hise_5: | |
default: 0 | |
type: number | |
hise_6: | |
default: 0 | |
type: number | |
hise_7: | |
default: 0 | |
type: number | |
hise_8: | |
default: 0 | |
type: number | |
hise_9: | |
default: 0 | |
type: number | |
nhisd: | |
default: 0 | |
type: number | |
nhise: | |
default: 0 | |
type: number | |
prot_segid: | |
default: K | |
type: string | |
shape: | |
default: false | |
description: TODO | |
type: boolean | |
required: [] | |
type: object | |
mol12: | |
properties: | |
cg: | |
default: false | |
description: TODO | |
type: boolean | |
cyclicpept: | |
default: false | |
description: TODO | |
type: boolean | |
dna: | |
default: false | |
description: TODO | |
type: boolean | |
fix_origin: | |
default: false | |
description: TODO | |
type: boolean | |
hisd_1: | |
default: 0 | |
type: number | |
hisd_10: | |
default: 0 | |
type: number | |
hisd_2: | |
default: 0 | |
type: number | |
hisd_3: | |
default: 0 | |
type: number | |
hisd_4: | |
default: 0 | |
type: number | |
hisd_5: | |
default: 0 | |
type: number | |
hisd_6: | |
default: 0 | |
type: number | |
hisd_7: | |
default: 0 | |
type: number | |
hisd_8: | |
default: 0 | |
type: number | |
hisd_9: | |
default: 0 | |
type: number | |
hise_1: | |
default: 0 | |
type: number | |
hise_10: | |
default: 0 | |
type: number | |
hise_2: | |
default: 0 | |
type: number | |
hise_3: | |
default: 0 | |
type: number | |
hise_4: | |
default: 0 | |
type: number | |
hise_5: | |
default: 0 | |
type: number | |
hise_6: | |
default: 0 | |
type: number | |
hise_7: | |
default: 0 | |
type: number | |
hise_8: | |
default: 0 | |
type: number | |
hise_9: | |
default: 0 | |
type: number | |
nhisd: | |
default: 0 | |
type: number | |
nhise: | |
default: 0 | |
type: number | |
prot_segid: | |
default: L | |
type: string | |
shape: | |
default: false | |
description: TODO | |
type: boolean | |
required: [] | |
type: object | |
mol13: | |
properties: | |
cg: | |
default: false | |
description: TODO | |
type: boolean | |
cyclicpept: | |
default: false | |
description: TODO | |
type: boolean | |
dna: | |
default: false | |
description: TODO | |
type: boolean | |
fix_origin: | |
default: false | |
description: TODO | |
type: boolean | |
hisd_1: | |
default: 0 | |
type: number | |
hisd_10: | |
default: 0 | |
type: number | |
hisd_2: | |
default: 0 | |
type: number | |
hisd_3: | |
default: 0 | |
type: number | |
hisd_4: | |
default: 0 | |
type: number | |
hisd_5: | |
default: 0 | |
type: number | |
hisd_6: | |
default: 0 | |
type: number | |
hisd_7: | |
default: 0 | |
type: number | |
hisd_8: | |
default: 0 | |
type: number | |
hisd_9: | |
default: 0 | |
type: number | |
hise_1: | |
default: 0 | |
type: number | |
hise_10: | |
default: 0 | |
type: number | |
hise_2: | |
default: 0 | |
type: number | |
hise_3: | |
default: 0 | |
type: number | |
hise_4: | |
default: 0 | |
type: number | |
hise_5: | |
default: 0 | |
type: number | |
hise_6: | |
default: 0 | |
type: number | |
hise_7: | |
default: 0 | |
type: number | |
hise_8: | |
default: 0 | |
type: number | |
hise_9: | |
default: 0 | |
type: number | |
nhisd: | |
default: 0 | |
type: number | |
nhise: | |
default: 0 | |
type: number | |
prot_segid: | |
default: M | |
type: string | |
shape: | |
default: false | |
description: TODO | |
type: boolean | |
required: [] | |
type: object | |
mol14: | |
properties: | |
cg: | |
default: false | |
description: TODO | |
type: boolean | |
cyclicpept: | |
default: false | |
description: TODO | |
type: boolean | |
dna: | |
default: false | |
description: TODO | |
type: boolean | |
fix_origin: | |
default: false | |
description: TODO | |
type: boolean | |
hisd_1: | |
default: 0 | |
type: number | |
hisd_10: | |
default: 0 | |
type: number | |
hisd_2: | |
default: 0 | |
type: number | |
hisd_3: | |
default: 0 | |
type: number | |
hisd_4: | |
default: 0 | |
type: number | |
hisd_5: | |
default: 0 | |
type: number | |
hisd_6: | |
default: 0 | |
type: number | |
hisd_7: | |
default: 0 | |
type: number | |
hisd_8: | |
default: 0 | |
type: number | |
hisd_9: | |
default: 0 | |
type: number | |
hise_1: | |
default: 0 | |
type: number | |
hise_10: | |
default: 0 | |
type: number | |
hise_2: | |
default: 0 | |
type: number | |
hise_3: | |
default: 0 | |
type: number | |
hise_4: | |
default: 0 | |
type: number | |
hise_5: | |
default: 0 | |
type: number | |
hise_6: | |
default: 0 | |
type: number | |
hise_7: | |
default: 0 | |
type: number | |
hise_8: | |
default: 0 | |
type: number | |
hise_9: | |
default: 0 | |
type: number | |
nhisd: | |
default: 0 | |
type: number | |
nhise: | |
default: 0 | |
type: number | |
prot_segid: | |
default: N | |
type: string | |
shape: | |
default: false | |
description: TODO | |
type: boolean | |
required: [] | |
type: object | |
mol15: | |
properties: | |
cg: | |
default: false | |
description: TODO | |
type: boolean | |
cyclicpept: | |
default: false | |
description: TODO | |
type: boolean | |
dna: | |
default: false | |
description: TODO | |
type: boolean | |
fix_origin: | |
default: false | |
description: TODO | |
type: boolean | |
hisd_1: | |
default: 0 | |
type: number | |
hisd_10: | |
default: 0 | |
type: number | |
hisd_2: | |
default: 0 | |
type: number | |
hisd_3: | |
default: 0 | |
type: number | |
hisd_4: | |
default: 0 | |
type: number | |
hisd_5: | |
default: 0 | |
type: number | |
hisd_6: | |
default: 0 | |
type: number | |
hisd_7: | |
default: 0 | |
type: number | |
hisd_8: | |
default: 0 | |
type: number | |
hisd_9: | |
default: 0 | |
type: number | |
hise_1: | |
default: 0 | |
type: number | |
hise_10: | |
default: 0 | |
type: number | |
hise_2: | |
default: 0 | |
type: number | |
hise_3: | |
default: 0 | |
type: number | |
hise_4: | |
default: 0 | |
type: number | |
hise_5: | |
default: 0 | |
type: number | |
hise_6: | |
default: 0 | |
type: number | |
hise_7: | |
default: 0 | |
type: number | |
hise_8: | |
default: 0 | |
type: number | |
hise_9: | |
default: 0 | |
type: number | |
nhisd: | |
default: 0 | |
type: number | |
nhise: | |
default: 0 | |
type: number | |
prot_segid: | |
default: O | |
type: string | |
shape: | |
default: false | |
description: TODO | |
type: boolean | |
required: [] | |
type: object | |
mol16: | |
properties: | |
cg: | |
default: false | |
description: TODO | |
type: boolean | |
cyclicpept: | |
default: false | |
description: TODO | |
type: boolean | |
dna: | |
default: false | |
description: TODO | |
type: boolean | |
fix_origin: | |
default: false | |
description: TODO | |
type: boolean | |
hisd_1: | |
default: 0 | |
type: number | |
hisd_10: | |
default: 0 | |
type: number | |
hisd_2: | |
default: 0 | |
type: number | |
hisd_3: | |
default: 0 | |
type: number | |
hisd_4: | |
default: 0 | |
type: number | |
hisd_5: | |
default: 0 | |
type: number | |
hisd_6: | |
default: 0 | |
type: number | |
hisd_7: | |
default: 0 | |
type: number | |
hisd_8: | |
default: 0 | |
type: number | |
hisd_9: | |
default: 0 | |
type: number | |
hise_1: | |
default: 0 | |
type: number | |
hise_10: | |
default: 0 | |
type: number | |
hise_2: | |
default: 0 | |
type: number | |
hise_3: | |
default: 0 | |
type: number | |
hise_4: | |
default: 0 | |
type: number | |
hise_5: | |
default: 0 | |
type: number | |
hise_6: | |
default: 0 | |
type: number | |
hise_7: | |
default: 0 | |
type: number | |
hise_8: | |
default: 0 | |
type: number | |
hise_9: | |
default: 0 | |
type: number | |
nhisd: | |
default: 0 | |
type: number | |
nhise: | |
default: 0 | |
type: number | |
prot_segid: | |
default: P | |
type: string | |
shape: | |
default: false | |
description: TODO | |
type: boolean | |
required: [] | |
type: object | |
mol17: | |
properties: | |
cg: | |
default: false | |
description: TODO | |
type: boolean | |
cyclicpept: | |
default: false | |
description: TODO | |
type: boolean | |
dna: | |
default: false | |
description: TODO | |
type: boolean | |
fix_origin: | |
default: false | |
description: TODO | |
type: boolean | |
hisd_1: | |
default: 0 | |
type: number | |
hisd_10: | |
default: 0 | |
type: number | |
hisd_2: | |
default: 0 | |
type: number | |
hisd_3: | |
default: 0 | |
type: number | |
hisd_4: | |
default: 0 | |
type: number | |
hisd_5: | |
default: 0 | |
type: number | |
hisd_6: | |
default: 0 | |
type: number | |
hisd_7: | |
default: 0 | |
type: number | |
hisd_8: | |
default: 0 | |
type: number | |
hisd_9: | |
default: 0 | |
type: number | |
hise_1: | |
default: 0 | |
type: number | |
hise_10: | |
default: 0 | |
type: number | |
hise_2: | |
default: 0 | |
type: number | |
hise_3: | |
default: 0 | |
type: number | |
hise_4: | |
default: 0 | |
type: number | |
hise_5: | |
default: 0 | |
type: number | |
hise_6: | |
default: 0 | |
type: number | |
hise_7: | |
default: 0 | |
type: number | |
hise_8: | |
default: 0 | |
type: number | |
hise_9: | |
default: 0 | |
type: number | |
nhisd: | |
default: 0 | |
type: number | |
nhise: | |
default: 0 | |
type: number | |
prot_segid: | |
default: Q | |
type: string | |
shape: | |
default: false | |
description: TODO | |
type: boolean | |
required: [] | |
type: object | |
mol18: | |
properties: | |
cg: | |
default: false | |
description: TODO | |
type: boolean | |
cyclicpept: | |
default: false | |
description: TODO | |
type: boolean | |
dna: | |
default: false | |
description: TODO | |
type: boolean | |
fix_origin: | |
default: false | |
description: TODO | |
type: boolean | |
hisd_1: | |
default: 0 | |
type: number | |
hisd_10: | |
default: 0 | |
type: number | |
hisd_2: | |
default: 0 | |
type: number | |
hisd_3: | |
default: 0 | |
type: number | |
hisd_4: | |
default: 0 | |
type: number | |
hisd_5: | |
default: 0 | |
type: number | |
hisd_6: | |
default: 0 | |
type: number | |
hisd_7: | |
default: 0 | |
type: number | |
hisd_8: | |
default: 0 | |
type: number | |
hisd_9: | |
default: 0 | |
type: number | |
hise_1: | |
default: 0 | |
type: number | |
hise_10: | |
default: 0 | |
type: number | |
hise_2: | |
default: 0 | |
type: number | |
hise_3: | |
default: 0 | |
type: number | |
hise_4: | |
default: 0 | |
type: number | |
hise_5: | |
default: 0 | |
type: number | |
hise_6: | |
default: 0 | |
type: number | |
hise_7: | |
default: 0 | |
type: number | |
hise_8: | |
default: 0 | |
type: number | |
hise_9: | |
default: 0 | |
type: number | |
nhisd: | |
default: 0 | |
type: number | |
nhise: | |
default: 0 | |
type: number | |
prot_segid: | |
default: R | |
type: string | |
shape: | |
default: false | |
description: TODO | |
type: boolean | |
required: [] | |
type: object | |
mol19: | |
properties: | |
cg: | |
default: false | |
description: TODO | |
type: boolean | |
cyclicpept: | |
default: false | |
description: TODO | |
type: boolean | |
dna: | |
default: false | |
description: TODO | |
type: boolean | |
fix_origin: | |
default: false | |
description: TODO | |
type: boolean | |
hisd_1: | |
default: 0 | |
type: number | |
hisd_10: | |
default: 0 | |
type: number | |
hisd_2: | |
default: 0 | |
type: number | |
hisd_3: | |
default: 0 | |
type: number | |
hisd_4: | |
default: 0 | |
type: number | |
hisd_5: | |
default: 0 | |
type: number | |
hisd_6: | |
default: 0 | |
type: number | |
hisd_7: | |
default: 0 | |
type: number | |
hisd_8: | |
default: 0 | |
type: number | |
hisd_9: | |
default: 0 | |
type: number | |
hise_1: | |
default: 0 | |
type: number | |
hise_10: | |
default: 0 | |
type: number | |
hise_2: | |
default: 0 | |
type: number | |
hise_3: | |
default: 0 | |
type: number | |
hise_4: | |
default: 0 | |
type: number | |
hise_5: | |
default: 0 | |
type: number | |
hise_6: | |
default: 0 | |
type: number | |
hise_7: | |
default: 0 | |
type: number | |
hise_8: | |
default: 0 | |
type: number | |
hise_9: | |
default: 0 | |
type: number | |
nhisd: | |
default: 0 | |
type: number | |
nhise: | |
default: 0 | |
type: number | |
prot_segid: | |
default: S | |
type: string | |
shape: | |
default: false | |
description: TODO | |
type: boolean | |
required: [] | |
type: object | |
mol2: | |
properties: | |
cg: | |
default: false | |
description: TODO | |
type: boolean | |
cyclicpept: | |
default: false | |
description: TODO | |
type: boolean | |
dna: | |
default: false | |
description: TODO | |
type: boolean | |
fix_origin: | |
default: false | |
description: TODO | |
type: boolean | |
hisd_1: | |
default: 0 | |
type: number | |
hisd_10: | |
default: 0 | |
type: number | |
hisd_2: | |
default: 0 | |
type: number | |
hisd_3: | |
default: 0 | |
type: number | |
hisd_4: | |
default: 0 | |
type: number | |
hisd_5: | |
default: 0 | |
type: number | |
hisd_6: | |
default: 0 | |
type: number | |
hisd_7: | |
default: 0 | |
type: number | |
hisd_8: | |
default: 0 | |
type: number | |
hisd_9: | |
default: 0 | |
type: number | |
hise_1: | |
default: 0 | |
type: number | |
hise_10: | |
default: 0 | |
type: number | |
hise_2: | |
default: 0 | |
type: number | |
hise_3: | |
default: 0 | |
type: number | |
hise_4: | |
default: 0 | |
type: number | |
hise_5: | |
default: 0 | |
type: number | |
hise_6: | |
default: 0 | |
type: number | |
hise_7: | |
default: 0 | |
type: number | |
hise_8: | |
default: 0 | |
type: number | |
hise_9: | |
default: 0 | |
type: number | |
nhisd: | |
default: 0 | |
type: number | |
nhise: | |
default: 0 | |
type: number | |
prot_segid: | |
default: B | |
type: string | |
shape: | |
default: false | |
description: TODO | |
type: boolean | |
required: [] | |
type: object | |
mol20: | |
properties: | |
cg: | |
default: false | |
description: TODO | |
type: boolean | |
cyclicpept: | |
default: false | |
description: TODO | |
type: boolean | |
dna: | |
default: false | |
description: TODO | |
type: boolean | |
fix_origin: | |
default: false | |
description: TODO | |
type: boolean | |
hisd_1: | |
default: 0 | |
type: number | |
hisd_10: | |
default: 0 | |
type: number | |
hisd_2: | |
default: 0 | |
type: number | |
hisd_3: | |
default: 0 | |
type: number | |
hisd_4: | |
default: 0 | |
type: number | |
hisd_5: | |
default: 0 | |
type: number | |
hisd_6: | |
default: 0 | |
type: number | |
hisd_7: | |
default: 0 | |
type: number | |
hisd_8: | |
default: 0 | |
type: number | |
hisd_9: | |
default: 0 | |
type: number | |
hise_1: | |
default: 0 | |
type: number | |
hise_10: | |
default: 0 | |
type: number | |
hise_2: | |
default: 0 | |
type: number | |
hise_3: | |
default: 0 | |
type: number | |
hise_4: | |
default: 0 | |
type: number | |
hise_5: | |
default: 0 | |
type: number | |
hise_6: | |
default: 0 | |
type: number | |
hise_7: | |
default: 0 | |
type: number | |
hise_8: | |
default: 0 | |
type: number | |
hise_9: | |
default: 0 | |
type: number | |
nhisd: | |
default: 0 | |
type: number | |
nhise: | |
default: 0 | |
type: number | |
prot_segid: | |
default: T | |
type: string | |
shape: | |
default: false | |
description: TODO | |
type: boolean | |
required: [] | |
type: object | |
mol3: | |
properties: | |
cg: | |
default: false | |
description: TODO | |
type: boolean | |
cyclicpept: | |
default: false | |
description: TODO | |
type: boolean | |
dna: | |
default: false | |
description: TODO | |
type: boolean | |
fix_origin: | |
default: false | |
description: TODO | |
type: boolean | |
hisd_1: | |
default: 0 | |
type: number | |
hisd_10: | |
default: 0 | |
type: number | |
hisd_2: | |
default: 0 | |
type: number | |
hisd_3: | |
default: 0 | |
type: number | |
hisd_4: | |
default: 0 | |
type: number | |
hisd_5: | |
default: 0 | |
type: number | |
hisd_6: | |
default: 0 | |
type: number | |
hisd_7: | |
default: 0 | |
type: number | |
hisd_8: | |
default: 0 | |
type: number | |
hisd_9: | |
default: 0 | |
type: number | |
hise_1: | |
default: 0 | |
type: number | |
hise_10: | |
default: 0 | |
type: number | |
hise_2: | |
default: 0 | |
type: number | |
hise_3: | |
default: 0 | |
type: number | |
hise_4: | |
default: 0 | |
type: number | |
hise_5: | |
default: 0 | |
type: number | |
hise_6: | |
default: 0 | |
type: number | |
hise_7: | |
default: 0 | |
type: number | |
hise_8: | |
default: 0 | |
type: number | |
hise_9: | |
default: 0 | |
type: number | |
nhisd: | |
default: 0 | |
type: number | |
nhise: | |
default: 0 | |
type: number | |
prot_segid: | |
default: C | |
type: string | |
shape: | |
default: false | |
description: TODO | |
type: boolean | |
required: [] | |
type: object | |
mol4: | |
properties: | |
cg: | |
default: false | |
description: TODO | |
type: boolean | |
cyclicpept: | |
default: false | |
description: TODO | |
type: boolean | |
dna: | |
default: false | |
description: TODO | |
type: boolean | |
fix_origin: | |
default: false | |
description: TODO | |
type: boolean | |
hisd_1: | |
default: 0 | |
type: number | |
hisd_10: | |
default: 0 | |
type: number | |
hisd_2: | |
default: 0 | |
type: number | |
hisd_3: | |
default: 0 | |
type: number | |
hisd_4: | |
default: 0 | |
type: number | |
hisd_5: | |
default: 0 | |
type: number | |
hisd_6: | |
default: 0 | |
type: number | |
hisd_7: | |
default: 0 | |
type: number | |
hisd_8: | |
default: 0 | |
type: number | |
hisd_9: | |
default: 0 | |
type: number | |
hise_1: | |
default: 0 | |
type: number | |
hise_10: | |
default: 0 | |
type: number | |
hise_2: | |
default: 0 | |
type: number | |
hise_3: | |
default: 0 | |
type: number | |
hise_4: | |
default: 0 | |
type: number | |
hise_5: | |
default: 0 | |
type: number | |
hise_6: | |
default: 0 | |
type: number | |
hise_7: | |
default: 0 | |
type: number | |
hise_8: | |
default: 0 | |
type: number | |
hise_9: | |
default: 0 | |
type: number | |
nhisd: | |
default: 0 | |
type: number | |
nhise: | |
default: 0 | |
type: number | |
prot_segid: | |
default: D | |
type: string | |
shape: | |
default: false | |
description: TODO | |
type: boolean | |
required: [] | |
type: object | |
mol5: | |
properties: | |
cg: | |
default: false | |
description: TODO | |
type: boolean | |
cyclicpept: | |
default: false | |
description: TODO | |
type: boolean | |
dna: | |
default: false | |
description: TODO | |
type: boolean | |
fix_origin: | |
default: false | |
description: TODO | |
type: boolean | |
hisd_1: | |
default: 0 | |
type: number | |
hisd_10: | |
default: 0 | |
type: number | |
hisd_2: | |
default: 0 | |
type: number | |
hisd_3: | |
default: 0 | |
type: number | |
hisd_4: | |
default: 0 | |
type: number | |
hisd_5: | |
default: 0 | |
type: number | |
hisd_6: | |
default: 0 | |
type: number | |
hisd_7: | |
default: 0 | |
type: number | |
hisd_8: | |
default: 0 | |
type: number | |
hisd_9: | |
default: 0 | |
type: number | |
hise_1: | |
default: 0 | |
type: number | |
hise_10: | |
default: 0 | |
type: number | |
hise_2: | |
default: 0 | |
type: number | |
hise_3: | |
default: 0 | |
type: number | |
hise_4: | |
default: 0 | |
type: number | |
hise_5: | |
default: 0 | |
type: number | |
hise_6: | |
default: 0 | |
type: number | |
hise_7: | |
default: 0 | |
type: number | |
hise_8: | |
default: 0 | |
type: number | |
hise_9: | |
default: 0 | |
type: number | |
nhisd: | |
default: 0 | |
type: number | |
nhise: | |
default: 0 | |
type: number | |
prot_segid: | |
default: E | |
type: string | |
shape: | |
default: false | |
description: TODO | |
type: boolean | |
required: [] | |
type: object | |
mol6: | |
properties: | |
cg: | |
default: false | |
description: TODO | |
type: boolean | |
cyclicpept: | |
default: false | |
description: TODO | |
type: boolean | |
dna: | |
default: false | |
description: TODO | |
type: boolean | |
fix_origin: | |
default: false | |
description: TODO | |
type: boolean | |
hisd_1: | |
default: 0 | |
type: number | |
hisd_10: | |
default: 0 | |
type: number | |
hisd_2: | |
default: 0 | |
type: number | |
hisd_3: | |
default: 0 | |
type: number | |
hisd_4: | |
default: 0 | |
type: number | |
hisd_5: | |
default: 0 | |
type: number | |
hisd_6: | |
default: 0 | |
type: number | |
hisd_7: | |
default: 0 | |
type: number | |
hisd_8: | |
default: 0 | |
type: number | |
hisd_9: | |
default: 0 | |
type: number | |
hise_1: | |
default: 0 | |
type: number | |
hise_10: | |
default: 0 | |
type: number | |
hise_2: | |
default: 0 | |
type: number | |
hise_3: | |
default: 0 | |
type: number | |
hise_4: | |
default: 0 | |
type: number | |
hise_5: | |
default: 0 | |
type: number | |
hise_6: | |
default: 0 | |
type: number | |
hise_7: | |
default: 0 | |
type: number | |
hise_8: | |
default: 0 | |
type: number | |
hise_9: | |
default: 0 | |
type: number | |
nhisd: | |
default: 0 | |
type: number | |
nhise: | |
default: 0 | |
type: number | |
prot_segid: | |
default: F | |
type: string | |
shape: | |
default: false | |
description: TODO | |
type: boolean | |
required: [] | |
type: object | |
mol7: | |
properties: | |
cg: | |
default: false | |
description: TODO | |
type: boolean | |
cyclicpept: | |
default: false | |
description: TODO | |
type: boolean | |
dna: | |
default: false | |
description: TODO | |
type: boolean | |
fix_origin: | |
default: false | |
description: TODO | |
type: boolean | |
hisd_1: | |
default: 0 | |
type: number | |
hisd_10: | |
default: 0 | |
type: number | |
hisd_2: | |
default: 0 | |
type: number | |
hisd_3: | |
default: 0 | |
type: number | |
hisd_4: | |
default: 0 | |
type: number | |
hisd_5: | |
default: 0 | |
type: number | |
hisd_6: | |
default: 0 | |
type: number | |
hisd_7: | |
default: 0 | |
type: number | |
hisd_8: | |
default: 0 | |
type: number | |
hisd_9: | |
default: 0 | |
type: number | |
hise_1: | |
default: 0 | |
type: number | |
hise_10: | |
default: 0 | |
type: number | |
hise_2: | |
default: 0 | |
type: number | |
hise_3: | |
default: 0 | |
type: number | |
hise_4: | |
default: 0 | |
type: number | |
hise_5: | |
default: 0 | |
type: number | |
hise_6: | |
default: 0 | |
type: number | |
hise_7: | |
default: 0 | |
type: number | |
hise_8: | |
default: 0 | |
type: number | |
hise_9: | |
default: 0 | |
type: number | |
nhisd: | |
default: 0 | |
type: number | |
nhise: | |
default: 0 | |
type: number | |
prot_segid: | |
default: G | |
type: string | |
shape: | |
default: false | |
description: TODO | |
type: boolean | |
required: [] | |
type: object | |
mol8: | |
properties: | |
cg: | |
default: false | |
description: TODO | |
type: boolean | |
cyclicpept: | |
default: false | |
description: TODO | |
type: boolean | |
dna: | |
default: false | |
description: TODO | |
type: boolean | |
fix_origin: | |
default: false | |
description: TODO | |
type: boolean | |
hisd_1: | |
default: 0 | |
type: number | |
hisd_10: | |
default: 0 | |
type: number | |
hisd_2: | |
default: 0 | |
type: number | |
hisd_3: | |
default: 0 | |
type: number | |
hisd_4: | |
default: 0 | |
type: number | |
hisd_5: | |
default: 0 | |
type: number | |
hisd_6: | |
default: 0 | |
type: number | |
hisd_7: | |
default: 0 | |
type: number | |
hisd_8: | |
default: 0 | |
type: number | |
hisd_9: | |
default: 0 | |
type: number | |
hise_1: | |
default: 0 | |
type: number | |
hise_10: | |
default: 0 | |
type: number | |
hise_2: | |
default: 0 | |
type: number | |
hise_3: | |
default: 0 | |
type: number | |
hise_4: | |
default: 0 | |
type: number | |
hise_5: | |
default: 0 | |
type: number | |
hise_6: | |
default: 0 | |
type: number | |
hise_7: | |
default: 0 | |
type: number | |
hise_8: | |
default: 0 | |
type: number | |
hise_9: | |
default: 0 | |
type: number | |
nhisd: | |
default: 0 | |
type: number | |
nhise: | |
default: 0 | |
type: number | |
prot_segid: | |
default: H | |
type: string | |
shape: | |
default: false | |
description: TODO | |
type: boolean | |
required: [] | |
type: object | |
mol9: | |
properties: | |
cg: | |
default: false | |
description: TODO | |
type: boolean | |
cyclicpept: | |
default: false | |
description: TODO | |
type: boolean | |
dna: | |
default: false | |
description: TODO | |
type: boolean | |
fix_origin: | |
default: false | |
description: TODO | |
type: boolean | |
hisd_1: | |
default: 0 | |
type: number | |
hisd_10: | |
default: 0 | |
type: number | |
hisd_2: | |
default: 0 | |
type: number | |
hisd_3: | |
default: 0 | |
type: number | |
hisd_4: | |
default: 0 | |
type: number | |
hisd_5: | |
default: 0 | |
type: number | |
hisd_6: | |
default: 0 | |
type: number | |
hisd_7: | |
default: 0 | |
type: number | |
hisd_8: | |
default: 0 | |
type: number | |
hisd_9: | |
default: 0 | |
type: number | |
hise_1: | |
default: 0 | |
type: number | |
hise_10: | |
default: 0 | |
type: number | |
hise_2: | |
default: 0 | |
type: number | |
hise_3: | |
default: 0 | |
type: number | |
hise_4: | |
default: 0 | |
type: number | |
hise_5: | |
default: 0 | |
type: number | |
hise_6: | |
default: 0 | |
type: number | |
hise_7: | |
default: 0 | |
type: number | |
hise_8: | |
default: 0 | |
type: number | |
hise_9: | |
default: 0 | |
type: number | |
nhisd: | |
default: 0 | |
type: number | |
nhise: | |
default: 0 | |
type: number | |
prot_segid: | |
default: I | |
type: string | |
shape: | |
default: false | |
description: TODO | |
type: boolean | |
required: [] | |
type: object | |
required: [] | |
type: object | |
ligand_param_fname: | |
default: '' | |
type: string | |
ligand_top_fname: | |
default: '' | |
type: string | |
limit: | |
default: true | |
description: TODO | |
type: boolean | |
log_level: | |
default: verbose | |
type: string | |
randorien: | |
default: true | |
description: TODO | |
type: boolean | |
tolerance: | |
default: 0 | |
type: number | |
required: [] | |
type: object | |
tomSchema: {} | |
uiSchema: {} | |
- category: scoring | |
description: HADDOCK3 module to perform energy minimization scoring. | |
id: emscoring | |
label: HADDOCK3 scoring module. | |
schema: | |
properties: | |
dielec: | |
default: cdie | |
type: string | |
dihedflag: | |
default: true | |
description: TODO | |
type: boolean | |
elecflag: | |
default: true | |
description: TODO | |
type: boolean | |
epsilon: | |
default: 1 | |
type: number | |
individualize: | |
default: true | |
description: TODO | |
type: boolean | |
ligand_param_fname: | |
default: '' | |
type: string | |
ligand_top_fname: | |
default: '' | |
type: string | |
log_level: | |
default: verbose | |
type: string | |
par_nonbonded: | |
default: OPLSX | |
type: string | |
shape_1: | |
default: false | |
description: TODO | |
type: boolean | |
shape_10: | |
default: false | |
description: TODO | |
type: boolean | |
shape_11: | |
default: false | |
description: TODO | |
type: boolean | |
shape_12: | |
default: false | |
description: TODO | |
type: boolean | |
shape_13: | |
default: false | |
description: TODO | |
type: boolean | |
shape_14: | |
default: false | |
description: TODO | |
type: boolean | |
shape_15: | |
default: false | |
description: TODO | |
type: boolean | |
shape_16: | |
default: false | |
description: TODO | |
type: boolean | |
shape_17: | |
default: false | |
description: TODO | |
type: boolean | |
shape_18: | |
default: false | |
description: TODO | |
type: boolean | |
shape_19: | |
default: false | |
description: TODO | |
type: boolean | |
shape_2: | |
default: false | |
description: TODO | |
type: boolean | |
shape_20: | |
default: false | |
description: TODO | |
type: boolean | |
shape_3: | |
default: false | |
description: TODO | |
type: boolean | |
shape_4: | |
default: false | |
description: TODO | |
type: boolean | |
shape_5: | |
default: false | |
description: TODO | |
type: boolean | |
shape_6: | |
default: false | |
description: TODO | |
type: boolean | |
shape_7: | |
default: false | |
description: TODO | |
type: boolean | |
shape_8: | |
default: false | |
description: TODO | |
type: boolean | |
shape_9: | |
default: false | |
description: TODO | |
type: boolean | |
tolerance: | |
default: 5 | |
type: number | |
w_air: | |
default: 0.0 | |
type: number | |
w_bsa: | |
default: 0.0 | |
type: number | |
w_cdih: | |
default: 0.0 | |
type: number | |
w_dani: | |
default: 0.0 | |
type: number | |
w_deint: | |
default: 0.0 | |
type: number | |
w_desolv: | |
default: 1.0 | |
type: number | |
w_dist: | |
default: 0.0 | |
type: number | |
w_elec: | |
default: 0.2 | |
type: number | |
w_lcc: | |
default: 0.0 | |
type: number | |
w_rg: | |
default: 0.0 | |
type: number | |
w_sani: | |
default: 0.0 | |
type: number | |
w_sym: | |
default: 0.0 | |
type: number | |
w_vdw: | |
default: 1.0 | |
type: number | |
w_vean: | |
default: 0.0 | |
type: number | |
w_xpcs: | |
default: 0.0 | |
type: number | |
w_xrdc: | |
default: 0.0 | |
type: number | |
w_zres: | |
default: 0.0 | |
type: number | |
required: [] | |
type: object | |
tomSchema: {} | |
uiSchema: {} | |
- category: refinement | |
description: HADDOCK3 module for flexible refinement. | |
id: flexref | |
label: HADDOCK3 module for flexible refinement. | |
schema: | |
properties: | |
amb_cool1: | |
default: 10 | |
type: number | |
amb_cool2: | |
default: 50 | |
type: number | |
amb_cool3: | |
default: 50 | |
type: number | |
amb_firstit: | |
default: 0 | |
type: number | |
amb_hot: | |
default: 10 | |
type: number | |
ambig_fname: | |
default: '' | |
type: string | |
asy_cool1: | |
default: 1.0 | |
type: number | |
asy_cool2: | |
default: 0.1 | |
type: number | |
asy_cool3: | |
default: 0.1 | |
type: number | |
asy_hot: | |
default: 1.0 | |
type: number | |
c2sym_end1_1: | |
default: '' | |
type: string | |
c2sym_end1_10: | |
default: '' | |
type: string | |
c2sym_end1_2: | |
default: '' | |
type: string | |
c2sym_end1_3: | |
default: '' | |
type: string | |
c2sym_end1_4: | |
default: '' | |
type: string | |
c2sym_end1_5: | |
default: '' | |
type: string | |
c2sym_end1_6: | |
default: '' | |
type: string | |
c2sym_end1_7: | |
default: '' | |
type: string | |
c2sym_end1_8: | |
default: '' | |
type: string | |
c2sym_end1_9: | |
default: '' | |
type: string | |
c2sym_end2_1: | |
default: '' | |
type: string | |
c2sym_end2_10: | |
default: '' | |
type: string | |
c2sym_end2_2: | |
default: '' | |
type: string | |
c2sym_end2_3: | |
default: '' | |
type: string | |
c2sym_end2_4: | |
default: '' | |
type: string | |
c2sym_end2_5: | |
default: '' | |
type: string | |
c2sym_end2_6: | |
default: '' | |
type: string | |
c2sym_end2_7: | |
default: '' | |
type: string | |
c2sym_end2_8: | |
default: '' | |
type: string | |
c2sym_end2_9: | |
default: '' | |
type: string | |
c2sym_seg1_1: | |
default: '' | |
type: string | |
c2sym_seg1_10: | |
default: '' | |
type: string | |
c2sym_seg1_2: | |
default: '' | |
type: string | |
c2sym_seg1_3: | |
default: '' | |
type: string | |
c2sym_seg1_4: | |
default: '' | |
type: string | |
c2sym_seg1_5: | |
default: '' | |
type: string | |
c2sym_seg1_6: | |
default: '' | |
type: string | |
c2sym_seg1_7: | |
default: '' | |
type: string | |
c2sym_seg1_8: | |
default: '' | |
type: string | |
c2sym_seg1_9: | |
default: '' | |
type: string | |
c2sym_seg2_1: | |
default: '' | |
type: string | |
c2sym_seg2_10: | |
default: '' | |
type: string | |
c2sym_seg2_2: | |
default: '' | |
type: string | |
c2sym_seg2_3: | |
default: '' | |
type: string | |
c2sym_seg2_4: | |
default: '' | |
type: string | |
c2sym_seg2_5: | |
default: '' | |
type: string | |
c2sym_seg2_6: | |
default: '' | |
type: string | |
c2sym_seg2_7: | |
default: '' | |
type: string | |
c2sym_seg2_8: | |
default: '' | |
type: string | |
c2sym_seg2_9: | |
default: '' | |
type: string | |
c2sym_sta1_1: | |
default: '' | |
type: string | |
c2sym_sta1_10: | |
default: '' | |
type: string | |
c2sym_sta1_2: | |
default: '' | |
type: string | |
c2sym_sta1_3: | |
default: '' | |
type: string | |
c2sym_sta1_4: | |
default: '' | |
type: string | |
c2sym_sta1_5: | |
default: '' | |
type: string | |
c2sym_sta1_6: | |
default: '' | |
type: string | |
c2sym_sta1_7: | |
default: '' | |
type: string | |
c2sym_sta1_8: | |
default: '' | |
type: string | |
c2sym_sta1_9: | |
default: '' | |
type: string | |
c2sym_sta2_1: | |
default: '' | |
type: string | |
c2sym_sta2_10: | |
default: '' | |
type: string | |
c2sym_sta2_2: | |
default: '' | |
type: string | |
c2sym_sta2_3: | |
default: '' | |
type: string | |
c2sym_sta2_4: | |
default: '' | |
type: string | |
c2sym_sta2_5: | |
default: '' | |
type: string | |
c2sym_sta2_6: | |
default: '' | |
type: string | |
c2sym_sta2_7: | |
default: '' | |
type: string | |
c2sym_sta2_8: | |
default: '' | |
type: string | |
c2sym_sta2_9: | |
default: '' | |
type: string | |
c3sym_end1_1: | |
default: '' | |
type: string | |
c3sym_end1_2: | |
default: '' | |
type: string | |
c3sym_end2_1: | |
default: '' | |
type: string | |
c3sym_end2_2: | |
default: '' | |
type: string | |
c3sym_end3_1: | |
default: '' | |
type: string | |
c3sym_end3_2: | |
default: '' | |
type: string | |
c3sym_seg1_1: | |
default: '' | |
type: string | |
c3sym_seg1_2: | |
default: '' | |
type: string | |
c3sym_seg2_1: | |
default: '' | |
type: string | |
c3sym_seg2_2: | |
default: '' | |
type: string | |
c3sym_seg3_1: | |
default: '' | |
type: string | |
c3sym_seg3_2: | |
default: '' | |
type: string | |
c3sym_sta1_1: | |
default: '' | |
type: string | |
c3sym_sta1_2: | |
default: '' | |
type: string | |
c3sym_sta2_1: | |
default: '' | |
type: string | |
c3sym_sta2_2: | |
default: '' | |
type: string | |
c3sym_sta3_1: | |
default: '' | |
type: string | |
c3sym_sta3_2: | |
default: '' | |
type: string | |
c4sym_end1_1: | |
default: '' | |
type: string | |
c4sym_end1_2: | |
default: '' | |
type: string | |
c4sym_end2_1: | |
default: '' | |
type: string | |
c4sym_end2_2: | |
default: '' | |
type: string | |
c4sym_end3_1: | |
default: '' | |
type: string | |
c4sym_end3_2: | |
default: '' | |
type: string | |
c4sym_end4_1: | |
default: '' | |
type: string | |
c4sym_end4_2: | |
default: '' | |
type: string | |
c4sym_seg1_1: | |
default: '' | |
type: string | |
c4sym_seg1_2: | |
default: '' | |
type: string | |
c4sym_seg2_1: | |
default: '' | |
type: string | |
c4sym_seg2_2: | |
default: '' | |
type: string | |
c4sym_seg3_1: | |
default: '' | |
type: string | |
c4sym_seg3_2: | |
default: '' | |
type: string | |
c4sym_seg4_1: | |
default: '' | |
type: string | |
c4sym_seg4_2: | |
default: '' | |
type: string | |
c4sym_sta1_1: | |
default: '' | |
type: string | |
c4sym_sta1_2: | |
default: '' | |
type: string | |
c4sym_sta2_1: | |
default: '' | |
type: string | |
c4sym_sta2_2: | |
default: '' | |
type: string | |
c4sym_sta3_1: | |
default: '' | |
type: string | |
c4sym_sta3_2: | |
default: '' | |
type: string | |
c4sym_sta4_1: | |
default: '' | |
type: string | |
c4sym_sta4_2: | |
default: '' | |
type: string | |
c5sym_end1_1: | |
default: '' | |
type: string | |
c5sym_end1_2: | |
default: '' | |
type: string | |
c5sym_end2_1: | |
default: '' | |
type: string | |
c5sym_end2_2: | |
default: '' | |
type: string | |
c5sym_end3_1: | |
default: '' | |
type: string | |
c5sym_end3_2: | |
default: '' | |
type: string | |
c5sym_end4_1: | |
default: '' | |
type: string | |
c5sym_end4_2: | |
default: '' | |
type: string | |
c5sym_end5_1: | |
default: '' | |
type: string | |
c5sym_end5_2: | |
default: '' | |
type: string | |
c5sym_seg1_1: | |
default: '' | |
type: string | |
c5sym_seg1_2: | |
default: '' | |
type: string | |
c5sym_seg2_1: | |
default: '' | |
type: string | |
c5sym_seg2_2: | |
default: '' | |
type: string | |
c5sym_seg3_1: | |
default: '' | |
type: string | |
c5sym_seg3_2: | |
default: '' | |
type: string | |
c5sym_seg4_1: | |
default: '' | |
type: string | |
c5sym_seg4_2: | |
default: '' | |
type: string | |
c5sym_seg5_1: | |
default: '' | |
type: string | |
c5sym_seg5_2: | |
default: '' | |
type: string | |
c5sym_sta1_1: | |
default: '' | |
type: string | |
c5sym_sta1_2: | |
default: '' | |
type: string | |
c5sym_sta2_1: | |
default: '' | |
type: string | |
c5sym_sta2_2: | |
default: '' | |
type: string | |
c5sym_sta3_1: | |
default: '' | |
type: string | |
c5sym_sta3_2: | |
default: '' | |
type: string | |
c5sym_sta4_1: | |
default: '' | |
type: string | |
c5sym_sta4_2: | |
default: '' | |
type: string | |
c5sym_sta5_1: | |
default: '' | |
type: string | |
c5sym_sta5_2: | |
default: '' | |
type: string | |
c6sym_end1_1: | |
default: '' | |
type: string | |
c6sym_end2_1: | |
default: '' | |
type: string | |
c6sym_end3_1: | |
default: '' | |
type: string | |
c6sym_end4_1: | |
default: '' | |
type: string | |
c6sym_end5_1: | |
default: '' | |
type: string | |
c6sym_end6_1: | |
default: '' | |
type: string | |
c6sym_seg1_1: | |
default: '' | |
type: string | |
c6sym_seg2_1: | |
default: '' | |
type: string | |
c6sym_seg3_1: | |
default: '' | |
type: string | |
c6sym_seg4_1: | |
default: '' | |
type: string | |
c6sym_seg5_1: | |
default: '' | |
type: string | |
c6sym_seg6_1: | |
default: '' | |
type: string | |
c6sym_sta1_1: | |
default: '' | |
type: string | |
c6sym_sta2_1: | |
default: '' | |
type: string | |
c6sym_sta3_1: | |
default: '' | |
type: string | |
c6sym_sta4_1: | |
default: '' | |
type: string | |
c6sym_sta5_1: | |
default: '' | |
type: string | |
c6sym_sta6_1: | |
default: '' | |
type: string | |
cg_1: | |
default: false | |
description: TODO | |
type: boolean | |
cg_10: | |
default: false | |
description: TODO | |
type: boolean | |
cg_11: | |
default: false | |
description: TODO | |
type: boolean | |
cg_12: | |
default: false | |
description: TODO | |
type: boolean | |
cg_13: | |
default: false | |
description: TODO | |
type: boolean | |
cg_14: | |
default: false | |
description: TODO | |
type: boolean | |
cg_15: | |
default: false | |
description: TODO | |
type: boolean | |
cg_16: | |
default: false | |
description: TODO | |
type: boolean | |
cg_17: | |
default: false | |
description: TODO | |
type: boolean | |
cg_18: | |
default: false | |
description: TODO | |
type: boolean | |
cg_19: | |
default: false | |
description: TODO | |
type: boolean | |
cg_2: | |
default: false | |
description: TODO | |
type: boolean | |
cg_20: | |
default: false | |
description: TODO | |
type: boolean | |
cg_3: | |
default: false | |
description: TODO | |
type: boolean | |
cg_4: | |
default: false | |
description: TODO | |
type: boolean | |
cg_5: | |
default: false | |
description: TODO | |
type: boolean | |
cg_6: | |
default: false | |
description: TODO | |
type: boolean | |
cg_7: | |
default: false | |
description: TODO | |
type: boolean | |
cg_8: | |
default: false | |
description: TODO | |
type: boolean | |
cg_9: | |
default: false | |
description: TODO | |
type: boolean | |
cmrest: | |
default: false | |
description: TODO | |
type: boolean | |
cmtight: | |
default: false | |
description: TODO | |
type: boolean | |
cns_exe_9: | |
default: '' | |
type: string | |
cool1_steps: | |
default: 500 | |
type: number | |
cool2_steps: | |
default: 1000 | |
type: number | |
cool3_steps: | |
default: 1000 | |
type: number | |
dielec: | |
default: rdie | |
type: string | |
dihe_fname: | |
default: '' | |
type: string | |
dihedflag: | |
default: true | |
description: TODO | |
type: boolean | |
dihedrals_cool1: | |
default: 5 | |
type: number | |
dihedrals_cool2: | |
default: 50 | |
type: number | |
dihedrals_cool3: | |
default: 200 | |
type: number | |
dihedrals_hot: | |
default: 5 | |
type: number | |
dihedrals_on: | |
default: false | |
description: TODO | |
type: boolean | |
dnarest_on: | |
default: false | |
description: TODO | |
type: boolean | |
elecflag: | |
default: true | |
description: TODO | |
type: boolean | |
end_fle_10_1: | |
default: '' | |
type: string | |
end_fle_10_2: | |
default: '' | |
type: string | |
end_fle_10_3: | |
default: '' | |
type: string | |
end_fle_10_4: | |
default: '' | |
type: string | |
end_fle_10_5: | |
default: '' | |
type: string | |
end_fle_11_1: | |
default: '' | |
type: string | |
end_fle_11_2: | |
default: '' | |
type: string | |
end_fle_11_3: | |
default: '' | |
type: string | |
end_fle_11_4: | |
default: '' | |
type: string | |
end_fle_11_5: | |
default: '' | |
type: string | |
end_fle_12_1: | |
default: '' | |
type: string | |
end_fle_12_2: | |
default: '' | |
type: string | |
end_fle_12_3: | |
default: '' | |
type: string | |
end_fle_12_4: | |
default: '' | |
type: string | |
end_fle_12_5: | |
default: '' | |
type: string | |
end_fle_13_1: | |
default: '' | |
type: string | |
end_fle_13_2: | |
default: '' | |
type: string | |
end_fle_13_3: | |
default: '' | |
type: string | |
end_fle_13_4: | |
default: '' | |
type: string | |
end_fle_13_5: | |
default: '' | |
type: string | |
end_fle_14_1: | |
default: '' | |
type: string | |
end_fle_14_2: | |
default: '' | |
type: string | |
end_fle_14_3: | |
default: '' | |
type: string | |
end_fle_14_4: | |
default: '' | |
type: string | |
end_fle_14_5: | |
default: '' | |
type: string | |
end_fle_15_1: | |
default: '' | |
type: string | |
end_fle_15_2: | |
default: '' | |
type: string | |
end_fle_15_3: | |
default: '' | |
type: string | |
end_fle_15_4: | |
default: '' | |
type: string | |
end_fle_15_5: | |
default: '' | |
type: string | |
end_fle_16_1: | |
default: '' | |
type: string | |
end_fle_16_2: | |
default: '' | |
type: string | |
end_fle_16_3: | |
default: '' | |
type: string | |
end_fle_16_4: | |
default: '' | |
type: string | |
end_fle_16_5: | |
default: '' | |
type: string | |
end_fle_17_1: | |
default: '' | |
type: string | |
end_fle_17_2: | |
default: '' | |
type: string | |
end_fle_17_3: | |
default: '' | |
type: string | |
end_fle_17_4: | |
default: '' | |
type: string | |
end_fle_17_5: | |
default: '' | |
type: string | |
end_fle_18_1: | |
default: '' | |
type: string | |
end_fle_18_2: | |
default: '' | |
type: string | |
end_fle_18_3: | |
default: '' | |
type: string | |
end_fle_18_4: | |
default: '' | |
type: string | |
end_fle_18_5: | |
default: '' | |
type: string | |
end_fle_19_1: | |
default: '' | |
type: string | |
end_fle_19_2: | |
default: '' | |
type: string | |
end_fle_19_3: | |
default: '' | |
type: string | |
end_fle_19_4: | |
default: '' | |
type: string | |
end_fle_19_5: | |
default: '' | |
type: string | |
end_fle_1_1: | |
default: '' | |
type: string | |
end_fle_1_2: | |
default: '' | |
type: string | |
end_fle_1_3: | |
default: '' | |
type: string | |
end_fle_1_4: | |
default: '' | |
type: string | |
end_fle_1_5: | |
default: '' | |
type: string | |
end_fle_20_1: | |
default: '' | |
type: string | |
end_fle_20_2: | |
default: '' | |
type: string | |
end_fle_20_3: | |
default: '' | |
type: string | |
end_fle_20_4: | |
default: '' | |
type: string | |
end_fle_20_5: | |
default: '' | |
type: string | |
end_fle_2_1: | |
default: '' | |
type: string | |
end_fle_2_2: | |
default: '' | |
type: string | |
end_fle_2_3: | |
default: '' | |
type: string | |
end_fle_2_4: | |
default: '' | |
type: string | |
end_fle_2_5: | |
default: '' | |
type: string | |
end_fle_3_1: | |
default: '' | |
type: string | |
end_fle_3_2: | |
default: '' | |
type: string | |
end_fle_3_3: | |
default: '' | |
type: string | |
end_fle_3_4: | |
default: '' | |
type: string | |
end_fle_3_5: | |
default: '' | |
type: string | |
end_fle_4_1: | |
default: '' | |
type: string | |
end_fle_4_2: | |
default: '' | |
type: string | |
end_fle_4_3: | |
default: '' | |
type: string | |
end_fle_4_4: | |
default: '' | |
type: string | |
end_fle_4_5: | |
default: '' | |
type: string | |
end_fle_5_1: | |
default: '' | |
type: string | |
end_fle_5_2: | |
default: '' | |
type: string | |
end_fle_5_3: | |
default: '' | |
type: string | |
end_fle_5_4: | |
default: '' | |
type: string | |
end_fle_5_5: | |
default: '' | |
type: string | |
end_fle_6_1: | |
default: '' | |
type: string | |
end_fle_6_2: | |
default: '' | |
type: string | |
end_fle_6_3: | |
default: '' | |
type: string | |
end_fle_6_4: | |
default: '' | |
type: string | |
end_fle_6_5: | |
default: '' | |
type: string | |
end_fle_7_1: | |
default: '' | |
type: string | |
end_fle_7_2: | |
default: '' | |
type: string | |
end_fle_7_3: | |
default: '' | |
type: string | |
end_fle_7_4: | |
default: '' | |
type: string | |
end_fle_7_5: | |
default: '' | |
type: string | |
end_fle_8_1: | |
default: '' | |
type: string | |
end_fle_8_2: | |
default: '' | |
type: string | |
end_fle_8_3: | |
default: '' | |
type: string | |
end_fle_8_4: | |
default: '' | |
type: string | |
end_fle_8_5: | |
default: '' | |
type: string | |
end_fle_9_1: | |
default: '' | |
type: string | |
end_fle_9_2: | |
default: '' | |
type: string | |
end_fle_9_3: | |
default: '' | |
type: string | |
end_fle_9_4: | |
default: '' | |
type: string | |
end_fle_9_5: | |
default: '' | |
type: string | |
end_seg_1: | |
default: '' | |
type: string | |
end_seg_10: | |
default: '' | |
type: string | |
end_seg_10_1: | |
default: '' | |
type: string | |
end_seg_10_10: | |
default: '' | |
type: string | |
end_seg_10_2: | |
default: '' | |
type: string | |
end_seg_10_3: | |
default: '' | |
type: string | |
end_seg_10_4: | |
default: '' | |
type: string | |
end_seg_10_5: | |
default: '' | |
type: string | |
end_seg_10_6: | |
default: '' | |
type: string | |
end_seg_10_7: | |
default: '' | |
type: string | |
end_seg_10_8: | |
default: '' | |
type: string | |
end_seg_10_9: | |
default: '' | |
type: string | |
end_seg_11_1: | |
default: '' | |
type: string | |
end_seg_11_10: | |
default: '' | |
type: string | |
end_seg_11_2: | |
default: '' | |
type: string | |
end_seg_11_3: | |
default: '' | |
type: string | |
end_seg_11_4: | |
default: '' | |
type: string | |
end_seg_11_5: | |
default: '' | |
type: string | |
end_seg_11_6: | |
default: '' | |
type: string | |
end_seg_11_7: | |
default: '' | |
type: string | |
end_seg_11_8: | |
default: '' | |
type: string | |
end_seg_11_9: | |
default: '' | |
type: string | |
end_seg_12_1: | |
default: '' | |
type: string | |
end_seg_12_10: | |
default: '' | |
type: string | |
end_seg_12_2: | |
default: '' | |
type: string | |
end_seg_12_3: | |
default: '' | |
type: string | |
end_seg_12_4: | |
default: '' | |
type: string | |
end_seg_12_5: | |
default: '' | |
type: string | |
end_seg_12_6: | |
default: '' | |
type: string | |
end_seg_12_7: | |
default: '' | |
type: string | |
end_seg_12_8: | |
default: '' | |
type: string | |
end_seg_12_9: | |
default: '' | |
type: string | |
end_seg_13_1: | |
default: '' | |
type: string | |
end_seg_13_10: | |
default: '' | |
type: string | |
end_seg_13_2: | |
default: '' | |
type: string | |
end_seg_13_3: | |
default: '' | |
type: string | |
end_seg_13_4: | |
default: '' | |
type: string | |
end_seg_13_5: | |
default: '' | |
type: string | |
end_seg_13_6: | |
default: '' | |
type: string | |
end_seg_13_7: | |
default: '' | |
type: string | |
end_seg_13_8: | |
default: '' | |
type: string | |
end_seg_13_9: | |
default: '' | |
type: string | |
end_seg_14_1: | |
default: '' | |
type: string | |
end_seg_14_10: | |
default: '' | |
type: string | |
end_seg_14_2: | |
default: '' | |
type: string | |
end_seg_14_3: | |
default: '' | |
type: string | |
end_seg_14_4: | |
default: '' | |
type: string | |
end_seg_14_5: | |
default: '' | |
type: string | |
end_seg_14_6: | |
default: '' | |
type: string | |
end_seg_14_7: | |
default: '' | |
type: string | |
end_seg_14_8: | |
default: '' | |
type: string | |
end_seg_14_9: | |
default: '' | |
type: string | |
end_seg_15_1: | |
default: '' | |
type: string | |
end_seg_15_10: | |
default: '' | |
type: string | |
end_seg_15_2: | |
default: '' | |
type: string | |
end_seg_15_3: | |
default: '' | |
type: string | |
end_seg_15_4: | |
default: '' | |
type: string | |
end_seg_15_5: | |
default: '' | |
type: string | |
end_seg_15_6: | |
default: '' | |
type: string | |
end_seg_15_7: | |
default: '' | |
type: string | |
end_seg_15_8: | |
default: '' | |
type: string | |
end_seg_15_9: | |
default: '' | |
type: string | |
end_seg_16_1: | |
default: '' | |
type: string | |
end_seg_16_10: | |
default: '' | |
type: string | |
end_seg_16_2: | |
default: '' | |
type: string | |
end_seg_16_3: | |
default: '' | |
type: string | |
end_seg_16_4: | |
default: '' | |
type: string | |
end_seg_16_5: | |
default: '' | |
type: string | |
end_seg_16_6: | |
default: '' | |
type: string | |
end_seg_16_7: | |
default: '' | |
type: string | |
end_seg_16_8: | |
default: '' | |
type: string | |
end_seg_16_9: | |
default: '' | |
type: string | |
end_seg_17_1: | |
default: '' | |
type: string | |
end_seg_17_10: | |
default: '' | |
type: string | |
end_seg_17_2: | |
default: '' | |
type: string | |
end_seg_17_3: | |
default: '' | |
type: string | |
end_seg_17_4: | |
default: '' | |
type: string | |
end_seg_17_5: | |
default: '' | |
type: string | |
end_seg_17_6: | |
default: '' | |
type: string | |
end_seg_17_7: | |
default: '' | |
type: string | |
end_seg_17_8: | |
default: '' | |
type: string | |
end_seg_17_9: | |
default: '' | |
type: string | |
end_seg_18_1: | |
default: '' | |
type: string | |
end_seg_18_10: | |
default: '' | |
type: string | |
end_seg_18_2: | |
default: '' | |
type: string | |
end_seg_18_3: | |
default: '' | |
type: string | |
end_seg_18_4: | |
default: '' | |
type: string | |
end_seg_18_5: | |
default: '' | |
type: string | |
end_seg_18_6: | |
default: '' | |
type: string | |
end_seg_18_7: | |
default: '' | |
type: string | |
end_seg_18_8: | |
default: '' | |
type: string | |
end_seg_18_9: | |
default: '' | |
type: string | |
end_seg_19_1: | |
default: '' | |
type: string | |
end_seg_19_10: | |
default: '' | |
type: string | |
end_seg_19_2: | |
default: '' | |
type: string | |
end_seg_19_3: | |
default: '' | |
type: string | |
end_seg_19_4: | |
default: '' | |
type: string | |
end_seg_19_5: | |
default: '' | |
type: string | |
end_seg_19_6: | |
default: '' | |
type: string | |
end_seg_19_7: | |
default: '' | |
type: string | |
end_seg_19_8: | |
default: '' | |
type: string | |
end_seg_19_9: | |
default: '' | |
type: string | |
end_seg_1_1: | |
default: '' | |
type: string | |
end_seg_1_10: | |
default: '' | |
type: string | |
end_seg_1_2: | |
default: '' | |
type: string | |
end_seg_1_3: | |
default: '' | |
type: string | |
end_seg_1_4: | |
default: '' | |
type: string | |
end_seg_1_5: | |
default: '' | |
type: string | |
end_seg_1_6: | |
default: '' | |
type: string | |
end_seg_1_7: | |
default: '' | |
type: string | |
end_seg_1_8: | |
default: '' | |
type: string | |
end_seg_1_9: | |
default: '' | |
type: string | |
end_seg_2: | |
default: '' | |
type: string | |
end_seg_20_1: | |
default: '' | |
type: string | |
end_seg_20_10: | |
default: '' | |
type: string | |
end_seg_20_2: | |
default: '' | |
type: string | |
end_seg_20_3: | |
default: '' | |
type: string | |
end_seg_20_4: | |
default: '' | |
type: string | |
end_seg_20_5: | |
default: '' | |
type: string | |
end_seg_20_6: | |
default: '' | |
type: string | |
end_seg_20_7: | |
default: '' | |
type: string | |
end_seg_20_8: | |
default: '' | |
type: string | |
end_seg_20_9: | |
default: '' | |
type: string | |
end_seg_2_1: | |
default: '' | |
type: string | |
end_seg_2_10: | |
default: '' | |
type: string | |
end_seg_2_2: | |
default: '' | |
type: string | |
end_seg_2_3: | |
default: '' | |
type: string | |
end_seg_2_4: | |
default: '' | |
type: string | |
end_seg_2_5: | |
default: '' | |
type: string | |
end_seg_2_6: | |
default: '' | |
type: string | |
end_seg_2_7: | |
default: '' | |
type: string | |
end_seg_2_8: | |
default: '' | |
type: string | |
end_seg_2_9: | |
default: '' | |
type: string | |
end_seg_3: | |
default: '' | |
type: string | |
end_seg_3_1: | |
default: '' | |
type: string | |
end_seg_3_10: | |
default: '' | |
type: string | |
end_seg_3_2: | |
default: '' | |
type: string | |
end_seg_3_3: | |
default: '' | |
type: string | |
end_seg_3_4: | |
default: '' | |
type: string | |
end_seg_3_5: | |
default: '' | |
type: string | |
end_seg_3_6: | |
default: '' | |
type: string | |
end_seg_3_7: | |
default: '' | |
type: string | |
end_seg_3_8: | |
default: '' | |
type: string | |
end_seg_3_9: | |
default: '' | |
type: string | |
end_seg_4: | |
default: '' | |
type: string | |
end_seg_4_1: | |
default: '' | |
type: string | |
end_seg_4_10: | |
default: '' | |
type: string | |
end_seg_4_2: | |
default: '' | |
type: string | |
end_seg_4_3: | |
default: '' | |
type: string | |
end_seg_4_4: | |
default: '' | |
type: string | |
end_seg_4_5: | |
default: '' | |
type: string | |
end_seg_4_6: | |
default: '' | |
type: string | |
end_seg_4_7: | |
default: '' | |
type: string | |
end_seg_4_8: | |
default: '' | |
type: string | |
end_seg_4_9: | |
default: '' | |
type: string | |
end_seg_5: | |
default: '' | |
type: string | |
end_seg_5_1: | |
default: '' | |
type: string | |
end_seg_5_10: | |
default: '' | |
type: string | |
end_seg_5_2: | |
default: '' | |
type: string | |
end_seg_5_3: | |
default: '' | |
type: string | |
end_seg_5_4: | |
default: '' | |
type: string | |
end_seg_5_5: | |
default: '' | |
type: string | |
end_seg_5_6: | |
default: '' | |
type: string | |
end_seg_5_7: | |
default: '' | |
type: string | |
end_seg_5_8: | |
default: '' | |
type: string | |
end_seg_5_9: | |
default: '' | |
type: string | |
end_seg_6: | |
default: '' | |
type: string | |
end_seg_7: | |
default: '' | |
type: string | |
end_seg_7_1: | |
default: '' | |
type: string | |
end_seg_7_10: | |
default: '' | |
type: string | |
end_seg_7_2: | |
default: '' | |
type: string | |
end_seg_7_3: | |
default: '' | |
type: string | |
end_seg_7_4: | |
default: '' | |
type: string | |
end_seg_7_5: | |
default: '' | |
type: string | |
end_seg_7_6: | |
default: '' | |
type: string | |
end_seg_7_7: | |
default: '' | |
type: string | |
end_seg_7_8: | |
default: '' | |
type: string | |
end_seg_7_9: | |
default: '' | |
type: string | |
end_seg_8: | |
default: '' | |
type: string | |
end_seg_8_1: | |
default: '' | |
type: string | |
end_seg_8_10: | |
default: '' | |
type: string | |
end_seg_8_2: | |
default: '' | |
type: string | |
end_seg_8_3: | |
default: '' | |
type: string | |
end_seg_8_4: | |
default: '' | |
type: string | |
end_seg_8_5: | |
default: '' | |
type: string | |
end_seg_8_6: | |
default: '' | |
type: string | |
end_seg_8_7: | |
default: '' | |
type: string | |
end_seg_8_8: | |
default: '' | |
type: string | |
end_seg_8_9: | |
default: '' | |
type: string | |
end_seg_9: | |
default: '' | |
type: string | |
end_seg_9_1: | |
default: '' | |
type: string | |
end_seg_9_10: | |
default: '' | |
type: string | |
end_seg_9_2: | |
default: '' | |
type: string | |
end_seg_9_3: | |
default: '' | |
type: string | |
end_seg_9_4: | |
default: '' | |
type: string | |
end_seg_9_5: | |
default: '' | |
type: string | |
end_seg_9_6: | |
default: '' | |
type: string | |
end_seg_9_7: | |
default: '' | |
type: string | |
end_seg_9_8: | |
default: '' | |
type: string | |
end_seg_9_9: | |
default: '' | |
type: string | |
epsilon: | |
default: 1.0 | |
type: number | |
error_dih: | |
default: 10 | |
type: number | |
fin_cool2: | |
default: 1.0 | |
type: number | |
fin_cool3: | |
default: 1.0 | |
type: number | |
fin_rigid: | |
default: 0.001 | |
type: number | |
fix_origin_1: | |
default: false | |
description: TODO | |
type: boolean | |
fix_origin_10: | |
default: false | |
description: TODO | |
type: boolean | |
fix_origin_11: | |
default: false | |
description: TODO | |
type: boolean | |
fix_origin_12: | |
default: false | |
description: TODO | |
type: boolean | |
fix_origin_13: | |
default: false | |
description: TODO | |
type: boolean | |
fix_origin_14: | |
default: false | |
description: TODO | |
type: boolean | |
fix_origin_15: | |
default: false | |
description: TODO | |
type: boolean | |
fix_origin_16: | |
default: false | |
description: TODO | |
type: boolean | |
fix_origin_17: | |
default: false | |
description: TODO | |
type: boolean | |
fix_origin_18: | |
default: false | |
description: TODO | |
type: boolean | |
fix_origin_19: | |
default: false | |
description: TODO | |
type: boolean | |
fix_origin_2: | |
default: false | |
description: TODO | |
type: boolean | |
fix_origin_20: | |
default: false | |
description: TODO | |
type: boolean | |
fix_origin_3: | |
default: false | |
description: TODO | |
type: boolean | |
fix_origin_4: | |
default: false | |
description: TODO | |
type: boolean | |
fix_origin_5: | |
default: false | |
description: TODO | |
type: boolean | |
fix_origin_6: | |
default: false | |
description: TODO | |
type: boolean | |
fix_origin_7: | |
default: false | |
description: TODO | |
type: boolean | |
fix_origin_8: | |
default: false | |
description: TODO | |
type: boolean | |
fix_origin_9: | |
default: false | |
description: TODO | |
type: boolean | |
hbond_cool1: | |
default: 10 | |
type: number | |
hbond_cool2: | |
default: 50 | |
type: number | |
hbond_cool3: | |
default: 50 | |
type: number | |
hbond_fname: | |
default: '' | |
type: string | |
hbond_hot: | |
default: 10 | |
type: number | |
hbonds_on: | |
default: false | |
description: TODO | |
type: boolean | |
iniseed: | |
default: 917 | |
type: number | |
init_cool2: | |
default: 0.001 | |
type: number | |
init_cool3: | |
default: 0.05 | |
type: number | |
init_rigid: | |
default: 0.001 | |
type: number | |
initiosteps: | |
default: 500 | |
type: number | |
int_10_1: | |
default: N.A. | |
type: string | |
int_10_10: | |
default: 1.0 | |
type: number | |
int_10_11: | |
default: 1.0 | |
type: number | |
int_10_12: | |
default: 1.0 | |
type: number | |
int_10_13: | |
default: 1.0 | |
type: number | |
int_10_14: | |
default: 1.0 | |
type: number | |
int_10_15: | |
default: 1.0 | |
type: number | |
int_10_16: | |
default: 1.0 | |
type: number | |
int_10_17: | |
default: 1.0 | |
type: number | |
int_10_18: | |
default: 1.0 | |
type: number | |
int_10_19: | |
default: 1.0 | |
type: number | |
int_10_2: | |
default: N.A. | |
type: string | |
int_10_20: | |
default: 1.0 | |
type: number | |
int_10_3: | |
default: N.A. | |
type: string | |
int_10_4: | |
default: N.A. | |
type: string | |
int_10_5: | |
default: N.A. | |
type: string | |
int_10_6: | |
default: N.A. | |
type: string | |
int_10_7: | |
default: N.A. | |
type: string | |
int_10_8: | |
default: N.A. | |
type: string | |
int_10_9: | |
default: N.A. | |
type: string | |
int_11_1: | |
default: N.A. | |
type: string | |
int_11_10: | |
default: N.A. | |
type: string | |
int_11_11: | |
default: 1.0 | |
type: number | |
int_11_12: | |
default: 1.0 | |
type: number | |
int_11_13: | |
default: 1.0 | |
type: number | |
int_11_14: | |
default: 1.0 | |
type: number | |
int_11_15: | |
default: 1.0 | |
type: number | |
int_11_16: | |
default: 1.0 | |
type: number | |
int_11_17: | |
default: 1.0 | |
type: number | |
int_11_18: | |
default: 1.0 | |
type: number | |
int_11_19: | |
default: 1.0 | |
type: number | |
int_11_2: | |
default: N.A. | |
type: string | |
int_11_20: | |
default: 1.0 | |
type: number | |
int_11_3: | |
default: N.A. | |
type: string | |
int_11_4: | |
default: N.A. | |
type: string | |
int_11_5: | |
default: N.A. | |
type: string | |
int_11_6: | |
default: N.A. | |
type: string | |
int_11_7: | |
default: N.A. | |
type: string | |
int_11_8: | |
default: N.A. | |
type: string | |
int_11_9: | |
default: N.A. | |
type: string | |
int_12_1: | |
default: N.A. | |
type: string | |
int_12_10: | |
default: N.A. | |
type: string | |
int_12_11: | |
default: N.A. | |
type: string | |
int_12_12: | |
default: 1.0 | |
type: number | |
int_12_13: | |
default: 1.0 | |
type: number | |
int_12_14: | |
default: 1.0 | |
type: number | |
int_12_15: | |
default: 1.0 | |
type: number | |
int_12_16: | |
default: 1.0 | |
type: number | |
int_12_17: | |
default: 1.0 | |
type: number | |
int_12_18: | |
default: 1.0 | |
type: number | |
int_12_19: | |
default: 1.0 | |
type: number | |
int_12_2: | |
default: N.A. | |
type: string | |
int_12_20: | |
default: 1.0 | |
type: number | |
int_12_3: | |
default: N.A. | |
type: string | |
int_12_4: | |
default: N.A. | |
type: string | |
int_12_5: | |
default: N.A. | |
type: string | |
int_12_6: | |
default: N.A. | |
type: string | |
int_12_7: | |
default: N.A. | |
type: string | |
int_12_8: | |
default: N.A. | |
type: string | |
int_12_9: | |
default: N.A. | |
type: string | |
int_13_1: | |
default: N.A. | |
type: string | |
int_13_10: | |
default: N.A. | |
type: string | |
int_13_11: | |
default: N.A. | |
type: string | |
int_13_12: | |
default: N.A. | |
type: string | |
int_13_13: | |
default: 1.0 | |
type: number | |
int_13_14: | |
default: 1.0 | |
type: number | |
int_13_15: | |
default: 1.0 | |
type: number | |
int_13_16: | |
default: 1.0 | |
type: number | |
int_13_17: | |
default: 1.0 | |
type: number | |
int_13_18: | |
default: 1.0 | |
type: number | |
int_13_19: | |
default: 1.0 | |
type: number | |
int_13_2: | |
default: N.A. | |
type: string | |
int_13_20: | |
default: 1.0 | |
type: number | |
int_13_3: | |
default: N.A. | |
type: string | |
int_13_4: | |
default: N.A. | |
type: string | |
int_13_5: | |
default: N.A. | |
type: string | |
int_13_6: | |
default: N.A. | |
type: string | |
int_13_7: | |
default: N.A. | |
type: string | |
int_13_8: | |
default: N.A. | |
type: string | |
int_13_9: | |
default: N.A. | |
type: string | |
int_14_1: | |
default: N.A. | |
type: string | |
int_14_10: | |
default: N.A. | |
type: string | |
int_14_11: | |
default: N.A. | |
type: string | |
int_14_12: | |
default: N.A. | |
type: string | |
int_14_13: | |
default: N.A. | |
type: string | |
int_14_14: | |
default: 1.0 | |
type: number | |
int_14_15: | |
default: 1.0 | |
type: number | |
int_14_16: | |
default: 1.0 | |
type: number | |
int_14_17: | |
default: 1.0 | |
type: number | |
int_14_18: | |
default: 1.0 | |
type: number | |
int_14_19: | |
default: 1.0 | |
type: number | |
int_14_2: | |
default: N.A. | |
type: string | |
int_14_20: | |
default: 1.0 | |
type: number | |
int_14_3: | |
default: N.A. | |
type: string | |
int_14_4: | |
default: N.A. | |
type: string | |
int_14_5: | |
default: N.A. | |
type: string | |
int_14_6: | |
default: N.A. | |
type: string | |
int_14_7: | |
default: N.A. | |
type: string | |
int_14_8: | |
default: N.A. | |
type: string | |
int_14_9: | |
default: N.A. | |
type: string | |
int_15_10: | |
default: N.A. | |
type: string | |
int_15_11: | |
default: N.A. | |
type: string | |
int_15_12: | |
default: N.A. | |
type: string | |
int_15_13: | |
default: N.A. | |
type: string | |
int_15_14: | |
default: N.A. | |
type: string | |
int_15_15: | |
default: 1.0 | |
type: number | |
int_15_16: | |
default: 1.0 | |
type: number | |
int_15_17: | |
default: 1.0 | |
type: number | |
int_15_18: | |
default: 1.0 | |
type: number | |
int_15_19: | |
default: 1.0 | |
type: number | |
int_15_2: | |
default: N.A. | |
type: string | |
int_15_20: | |
default: 1.0 | |
type: number | |
int_15_3: | |
default: N.A. | |
type: string | |
int_15_4: | |
default: N.A. | |
type: string | |
int_15_5: | |
default: N.A. | |
type: string | |
int_15_6: | |
default: N.A. | |
type: string | |
int_15_7: | |
default: N.A. | |
type: string | |
int_15_8: | |
default: N.A. | |
type: string | |
int_15_9: | |
default: N.A. | |
type: string | |
int_16_1: | |
default: N.A. | |
type: string | |
int_16_10: | |
default: N.A. | |
type: string | |
int_16_11: | |
default: N.A. | |
type: string | |
int_16_12: | |
default: N.A. | |
type: string | |
int_16_13: | |
default: N.A. | |
type: string | |
int_16_14: | |
default: N.A. | |
type: string | |
int_16_15: | |
default: N.A. | |
type: string | |
int_16_16: | |
default: 1.0 | |
type: number | |
int_16_17: | |
default: 1.0 | |
type: number | |
int_16_18: | |
default: 1.0 | |
type: number | |
int_16_19: | |
default: 1.0 | |
type: number | |
int_16_2: | |
default: N.A. | |
type: string | |
int_16_20: | |
default: 1.0 | |
type: number | |
int_16_3: | |
default: N.A. | |
type: string | |
int_16_4: | |
default: N.A. | |
type: string | |
int_16_5: | |
default: N.A. | |
type: string | |
int_16_6: | |
default: N.A. | |
type: string | |
int_16_7: | |
default: N.A. | |
type: string | |
int_16_8: | |
default: N.A. | |
type: string | |
int_16_9: | |
default: N.A. | |
type: string | |
int_17_1: | |
default: N.A. | |
type: string | |
int_17_10: | |
default: N.A. | |
type: string | |
int_17_11: | |
default: N.A. | |
type: string | |
int_17_12: | |
default: N.A. | |
type: string | |
int_17_13: | |
default: N.A. | |
type: string | |
int_17_14: | |
default: N.A. | |
type: string | |
int_17_15: | |
default: N.A. | |
type: string | |
int_17_16: | |
default: N.A. | |
type: string | |
int_17_17: | |
default: 1.0 | |
type: number | |
int_17_18: | |
default: 1.0 | |
type: number | |
int_17_19: | |
default: 1.0 | |
type: number | |
int_17_2: | |
default: N.A. | |
type: string | |
int_17_20: | |
default: 1.0 | |
type: number | |
int_17_3: | |
default: N.A. | |
type: string | |
int_17_4: | |
default: N.A. | |
type: string | |
int_17_5: | |
default: N.A. | |
type: string | |
int_17_6: | |
default: N.A. | |
type: string | |
int_17_7: | |
default: N.A. | |
type: string | |
int_17_8: | |
default: N.A. | |
type: string | |
int_17_9: | |
default: N.A. | |
type: string | |
int_18_1: | |
default: N.A. | |
type: string | |
int_18_10: | |
default: N.A. | |
type: string | |
int_18_11: | |
default: N.A. | |
type: string | |
int_18_12: | |
default: N.A. | |
type: string | |
int_18_13: | |
default: N.A. | |
type: string | |
int_18_14: | |
default: N.A. | |
type: string | |
int_18_15: | |
default: N.A. | |
type: string | |
int_18_16: | |
default: N.A. | |
type: string | |
int_18_17: | |
default: N.A. | |
type: string | |
int_18_18: | |
default: 1.0 | |
type: number | |
int_18_19: | |
default: 1.0 | |
type: number | |
int_18_2: | |
default: N.A. | |
type: string | |
int_18_20: | |
default: 1.0 | |
type: number | |
int_18_3: | |
default: N.A. | |
type: string | |
int_18_4: | |
default: N.A. | |
type: string | |
int_18_5: | |
default: N.A. | |
type: string | |
int_18_6: | |
default: N.A. | |
type: string | |
int_18_7: | |
default: N.A. | |
type: string | |
int_18_8: | |
default: N.A. | |
type: string | |
int_18_9: | |
default: N.A. | |
type: string | |
int_19_1: | |
default: N.A. | |
type: string | |
int_19_10: | |
default: N.A. | |
type: string | |
int_19_11: | |
default: N.A. | |
type: string | |
int_19_12: | |
default: N.A. | |
type: string | |
int_19_13: | |
default: N.A. | |
type: string | |
int_19_14: | |
default: N.A. | |
type: string | |
int_19_15: | |
default: N.A. | |
type: string | |
int_19_16: | |
default: N.A. | |
type: string | |
int_19_17: | |
default: N.A. | |
type: string | |
int_19_18: | |
default: N.A. | |
type: string | |
int_19_19: | |
default: 1.0 | |
type: number | |
int_19_2: | |
default: N.A. | |
type: string | |
int_19_20: | |
default: 1.0 | |
type: number | |
int_19_3: | |
default: N.A. | |
type: string | |
int_19_4: | |
default: N.A. | |
type: string | |
int_19_5: | |
default: N.A. | |
type: string | |
int_19_6: | |
default: N.A. | |
type: string | |
int_19_7: | |
default: N.A. | |
type: string | |
int_19_8: | |
default: N.A. | |
type: string | |
int_19_9: | |
default: N.A. | |
type: string | |
int_1_1: | |
default: 1.0 | |
type: number | |
int_1_10: | |
default: 1.0 | |
type: number | |
int_1_11: | |
default: 1.0 | |
type: number | |
int_1_12: | |
default: 1.0 | |
type: number | |
int_1_13: | |
default: 1.0 | |
type: number | |
int_1_14: | |
default: 1.0 | |
type: number | |
int_1_15: | |
default: 1.0 | |
type: number | |
int_1_16: | |
default: 1.0 | |
type: number | |
int_1_17: | |
default: 1.0 | |
type: number | |
int_1_18: | |
default: 1.0 | |
type: number | |
int_1_19: | |
default: 1.0 | |
type: number | |
int_1_2: | |
default: 1.0 | |
type: number | |
int_1_20: | |
default: 1.0 | |
type: number | |
int_1_3: | |
default: 1.0 | |
type: number | |
int_1_4: | |
default: 1.0 | |
type: number | |
int_1_5: | |
default: 1.0 | |
type: number | |
int_1_6: | |
default: 1.0 | |
type: number | |
int_1_7: | |
default: 1.0 | |
type: number | |
int_1_8: | |
default: 1.0 | |
type: number | |
int_1_9: | |
default: 1.0 | |
type: number | |
int_20_1: | |
default: N.A. | |
type: string | |
int_20_10: | |
default: N.A. | |
type: string | |
int_20_11: | |
default: N.A. | |
type: string | |
int_20_12: | |
default: N.A. | |
type: string | |
int_20_13: | |
default: N.A. | |
type: string | |
int_20_14: | |
default: N.A. | |
type: string | |
int_20_15: | |
default: N.A. | |
type: string | |
int_20_16: | |
default: N.A. | |
type: string | |
int_20_17: | |
default: N.A. | |
type: string | |
int_20_18: | |
default: N.A. | |
type: string | |
int_20_19: | |
default: N.A. | |
type: string | |
int_20_2: | |
default: N.A. | |
type: string | |
int_20_20: | |
default: 1.0 | |
type: number | |
int_20_3: | |
default: N.A. | |
type: string | |
int_20_4: | |
default: N.A. | |
type: string | |
int_20_5: | |
default: N.A. | |
type: string | |
int_20_6: | |
default: N.A. | |
type: string | |
int_20_7: | |
default: N.A. | |
type: string | |
int_20_8: | |
default: N.A. | |
type: string | |
int_20_9: | |
default: N.A. | |
type: string | |
int_2_1: | |
default: N.A. | |
type: string | |
int_2_10: | |
default: 1.0 | |
type: number | |
int_2_11: | |
default: 1.0 | |
type: number | |
int_2_12: | |
default: 1.0 | |
type: number | |
int_2_13: | |
default: 1.0 | |
type: number | |
int_2_14: | |
default: 1.0 | |
type: number | |
int_2_15: | |
default: 1.0 | |
type: number | |
int_2_16: | |
default: 1.0 | |
type: number | |
int_2_17: | |
default: 1.0 | |
type: number | |
int_2_18: | |
default: 1.0 | |
type: number | |
int_2_19: | |
default: 1.0 | |
type: number | |
int_2_2: | |
default: 1.0 | |
type: number | |
int_2_20: | |
default: 1.0 | |
type: number | |
int_2_3: | |
default: 1.0 | |
type: number | |
int_2_4: | |
default: 1.0 | |
type: number | |
int_2_5: | |
default: 1.0 | |
type: number | |
int_2_6: | |
default: 1.0 | |
type: number | |
int_2_7: | |
default: 1.0 | |
type: number | |
int_2_8: | |
default: 1.0 | |
type: number | |
int_2_9: | |
default: 1.0 | |
type: number | |
int_3_1: | |
default: N.A. | |
type: string | |
int_3_10: | |
default: 1.0 | |
type: number | |
int_3_11: | |
default: 1.0 | |
type: number | |
int_3_12: | |
default: 1.0 | |
type: number | |
int_3_13: | |
default: 1.0 | |
type: number | |
int_3_14: | |
default: 1.0 | |
type: number | |
int_3_15: | |
default: 1.0 | |
type: number | |
int_3_16: | |
default: 1.0 | |
type: number | |
int_3_17: | |
default: 1.0 | |
type: number | |
int_3_18: | |
default: 1.0 | |
type: number | |
int_3_19: | |
default: 1.0 | |
type: number | |
int_3_2: | |
default: N.A. | |
type: string | |
int_3_20: | |
default: 1.0 | |
type: number | |
int_3_3: | |
default: 1.0 | |
type: number | |
int_3_4: | |
default: 1.0 | |
type: number | |
int_3_5: | |
default: 1.0 | |
type: number | |
int_3_6: | |
default: 1.0 | |
type: number | |
int_3_7: | |
default: 1.0 | |
type: number | |
int_3_8: | |
default: 1.0 | |
type: number | |
int_3_9: | |
default: 1.0 | |
type: number | |
int_4_1: | |
default: N.A. | |
type: string | |
int_4_10: | |
default: 1.0 | |
type: number | |
int_4_11: | |
default: 1.0 | |
type: number | |
int_4_12: | |
default: 1.0 | |
type: number | |
int_4_13: | |
default: 1.0 | |
type: number | |
int_4_14: | |
default: 1.0 | |
type: number | |
int_4_15: | |
default: 1.0 | |
type: number | |
int_4_16: | |
default: 1.0 | |
type: number | |
int_4_17: | |
default: 1.0 | |
type: number | |
int_4_18: | |
default: 1.0 | |
type: number | |
int_4_19: | |
default: 1.0 | |
type: number | |
int_4_2: | |
default: N.A. | |
type: string | |
int_4_20: | |
default: 1.0 | |
type: number | |
int_4_3: | |
default: N.A. | |
type: string | |
int_4_4: | |
default: 1.0 | |
type: number | |
int_4_5: | |
default: 1.0 | |
type: number | |
int_4_6: | |
default: 1.0 | |
type: number | |
int_4_7: | |
default: 1.0 | |
type: number | |
int_4_8: | |
default: 1.0 | |
type: number | |
int_4_9: | |
default: 1.0 | |
type: number | |
int_5_1: | |
default: N.A. | |
type: string | |
int_5_10: | |
default: 1.0 | |
type: number | |
int_5_11: | |
default: 1.0 | |
type: number | |
int_5_12: | |
default: 1.0 | |
type: number | |
int_5_13: | |
default: 1.0 | |
type: number | |
int_5_14: | |
default: 1.0 | |
type: number | |
int_5_15: | |
default: 1.0 | |
type: number | |
int_5_16: | |
default: 1.0 | |
type: number | |
int_5_17: | |
default: 1.0 | |
type: number | |
int_5_18: | |
default: 1.0 | |
type: number | |
int_5_19: | |
default: 1.0 | |
type: number | |
int_5_2: | |
default: N.A. | |
type: string | |
int_5_20: | |
default: 1.0 | |
type: number | |
int_5_3: | |
default: N.A. | |
type: string | |
int_5_4: | |
default: N.A. | |
type: string | |
int_5_5: | |
default: 1.0 | |
type: number | |
int_5_6: | |
default: 1.0 | |
type: number | |
int_5_7: | |
default: 1.0 | |
type: number | |
int_5_8: | |
default: 1.0 | |
type: number | |
int_5_9: | |
default: 1.0 | |
type: number | |
int_6_1: | |
default: N.A. | |
type: string | |
int_6_10: | |
default: 1.0 | |
type: number | |
int_6_11: | |
default: 1.0 | |
type: number | |
int_6_12: | |
default: 1.0 | |
type: number | |
int_6_13: | |
default: 1.0 | |
type: number | |
int_6_14: | |
default: 1.0 | |
type: number | |
int_6_15: | |
default: 1.0 | |
type: number | |
int_6_16: | |
default: 1.0 | |
type: number | |
int_6_17: | |
default: 1.0 | |
type: number | |
int_6_18: | |
default: 1.0 | |
type: number | |
int_6_19: | |
default: 1.0 | |
type: number | |
int_6_2: | |
default: N.A. | |
type: string | |
int_6_20: | |
default: 1.0 | |
type: number | |
int_6_3: | |
default: N.A. | |
type: string | |
int_6_4: | |
default: N.A. | |
type: string | |
int_6_5: | |
default: N.A. | |
type: string | |
int_6_6: | |
default: 1.0 | |
type: number | |
int_6_7: | |
default: 1.0 | |
type: number | |
int_6_8: | |
default: 1.0 | |
type: number | |
int_6_9: | |
default: 1.0 | |
type: number | |
int_7_1: | |
default: N.A. | |
type: string | |
int_7_10: | |
default: 1.0 | |
type: number | |
int_7_11: | |
default: 1.0 | |
type: number | |
int_7_12: | |
default: 1.0 | |
type: number | |
int_7_13: | |
default: 1.0 | |
type: number | |
int_7_14: | |
default: 1.0 | |
type: number | |
int_7_15: | |
default: 1.0 | |
type: number | |
int_7_16: | |
default: 1.0 | |
type: number | |
int_7_17: | |
default: 1.0 | |
type: number | |
int_7_18: | |
default: 1.0 | |
type: number | |
int_7_19: | |
default: 1.0 | |
type: number | |
int_7_2: | |
default: N.A. | |
type: string | |
int_7_20: | |
default: 1.0 | |
type: number | |
int_7_3: | |
default: N.A. | |
type: string | |
int_7_4: | |
default: N.A. | |
type: string | |
int_7_5: | |
default: N.A. | |
type: string | |
int_7_6: | |
default: N.A. | |
type: string | |
int_7_7: | |
default: 1.0 | |
type: number | |
int_7_8: | |
default: 1.0 | |
type: number | |
int_7_9: | |
default: 1.0 | |
type: number | |
int_8_1: | |
default: N.A. | |
type: string | |
int_8_10: | |
default: 1.0 | |
type: number | |
int_8_11: | |
default: 1.0 | |
type: number | |
int_8_12: | |
default: 1.0 | |
type: number | |
int_8_13: | |
default: 1.0 | |
type: number | |
int_8_14: | |
default: 1.0 | |
type: number | |
int_8_15: | |
default: 1.0 | |
type: number | |
int_8_16: | |
default: 1.0 | |
type: number | |
int_8_17: | |
default: 1.0 | |
type: number | |
int_8_18: | |
default: 1.0 | |
type: number | |
int_8_19: | |
default: 1.0 | |
type: number | |
int_8_2: | |
default: N.A. | |
type: string | |
int_8_20: | |
default: 1.0 | |
type: number | |
int_8_3: | |
default: N.A. | |
type: string | |
int_8_4: | |
default: N.A. | |
type: string | |
int_8_5: | |
default: N.A. | |
type: string | |
int_8_6: | |
default: N.A. | |
type: string | |
int_8_7: | |
default: N.A. | |
type: string | |
int_8_8: | |
default: 1.0 | |
type: number | |
int_8_9: | |
default: 1.0 | |
type: number | |
int_9_1: | |
default: N.A. | |
type: string | |
int_9_10: | |
default: 1.0 | |
type: number | |
int_9_11: | |
default: 1.0 | |
type: number | |
int_9_12: | |
default: 1.0 | |
type: number | |
int_9_13: | |
default: 1.0 | |
type: number | |
int_9_14: | |
default: 1.0 | |
type: number | |
int_9_15: | |
default: 1.0 | |
type: number | |
int_9_16: | |
default: 1.0 | |
type: number | |
int_9_17: | |
default: 1.0 | |
type: number | |
int_9_18: | |
default: 1.0 | |
type: number | |
int_9_19: | |
default: 1.0 | |
type: number | |
int_9_2: | |
default: N.A. | |
type: string | |
int_9_20: | |
default: 1.0 | |
type: number | |
int_9_3: | |
default: N.A. | |
type: string | |
int_9_4: | |
default: N.A. | |
type: string | |
int_9_5: | |
default: N.A. | |
type: string | |
int_9_6: | |
default: N.A. | |
type: string | |
int_9_7: | |
default: N.A. | |
type: string | |
int_9_8: | |
default: N.A. | |
type: string | |
int_9_9: | |
default: 1.0 | |
type: number | |
inter_rigid: | |
default: 1.0 | |
type: number | |
kcont: | |
default: 1.0 | |
type: number | |
keepwater: | |
default: false | |
description: TODO | |
type: boolean | |
kncs: | |
default: 1.0 | |
type: number | |
ksurf: | |
default: 1.0 | |
type: number | |
ksym: | |
default: 10.0 | |
type: number | |
ligand_param_fname: | |
default: '' | |
type: string | |
ligand_top_fname: | |
default: '' | |
type: string | |
log_level: | |
default: verbose | |
type: string | |
masy_cool1: | |
default: -1.0 | |
type: number | |
masy_cool2: | |
default: -0.1 | |
type: number | |
masy_cool3: | |
default: -0.1 | |
type: number | |
masy_hot: | |
default: -1.0 | |
type: number | |
mrswi_cool1: | |
default: 0.5 | |
type: number | |
mrswi_cool2: | |
default: 0.5 | |
type: number | |
mrswi_cool3: | |
default: 0.5 | |
type: number | |
mrswi_hot: | |
default: 0.5 | |
type: number | |
ncs_end1_1: | |
default: '' | |
type: string | |
ncs_end1_2: | |
default: '' | |
type: string | |
ncs_end1_3: | |
default: '' | |
type: string | |
ncs_end1_4: | |
default: '' | |
type: string | |
ncs_end1_5: | |
default: '' | |
type: string | |
ncs_end2_1: | |
default: '' | |
type: string | |
ncs_end2_2: | |
default: '' | |
type: string | |
ncs_end2_3: | |
default: '' | |
type: string | |
ncs_end2_4: | |
default: '' | |
type: string | |
ncs_end2_5: | |
default: '' | |
type: string | |
ncs_on: | |
default: false | |
description: TODO | |
type: boolean | |
ncs_seg1_1: | |
default: '' | |
type: string | |
ncs_seg1_2: | |
default: '' | |
type: string | |
ncs_seg1_3: | |
default: '' | |
type: string | |
ncs_seg1_4: | |
default: '' | |
type: string | |
ncs_seg1_5: | |
default: '' | |
type: string | |
ncs_seg2_1: | |
default: '' | |
type: string | |
ncs_seg2_2: | |
default: '' | |
type: string | |
ncs_seg2_3: | |
default: '' | |
type: string | |
ncs_seg2_4: | |
default: '' | |
type: string | |
ncs_seg2_5: | |
default: '' | |
type: string | |
ncs_sta1_1: | |
default: '' | |
type: string | |
ncs_sta1_2: | |
default: '' | |
type: string | |
ncs_sta1_3: | |
default: '' | |
type: string | |
ncs_sta1_4: | |
default: '' | |
type: string | |
ncs_sta1_5: | |
default: '' | |
type: string | |
ncs_sta2_1: | |
default: '' | |
type: string | |
ncs_sta2_2: | |
default: '' | |
type: string | |
ncs_sta2_3: | |
default: '' | |
type: string | |
ncs_sta2_4: | |
default: '' | |
type: string | |
ncs_sta2_5: | |
default: '' | |
type: string | |
ncvpart: | |
default: 2 | |
type: number | |
nfle_1: | |
default: 0 | |
type: number | |
nfle_10: | |
default: 0 | |
type: number | |
nfle_11: | |
default: 0 | |
type: number | |
nfle_12: | |
default: 0 | |
type: number | |
nfle_13: | |
default: 0 | |
type: number | |
nfle_14: | |
default: 0 | |
type: number | |
nfle_15: | |
default: 0 | |
type: number | |
nfle_16: | |
default: 0 | |
type: number | |
nfle_17: | |
default: 0 | |
type: number | |
nfle_18: | |
default: 0 | |
type: number | |
nfle_19: | |
default: 0 | |
type: number | |
nfle_2: | |
default: 0 | |
type: number | |
nfle_20: | |
default: 0 | |
type: number | |
nfle_3: | |
default: 0 | |
type: number | |
nfle_4: | |
default: 0 | |
type: number | |
nfle_5: | |
default: 0 | |
type: number | |
nfle_6: | |
default: 0 | |
type: number | |
nfle_7: | |
default: 0 | |
type: number | |
nfle_8: | |
default: 0 | |
type: number | |
nfle_9: | |
default: 0 | |
type: number | |
noecv: | |
default: false | |
description: TODO | |
type: boolean | |
nseg_1: | |
default: -1 | |
type: number | |
nseg_10: | |
default: -1 | |
type: number | |
nseg_11: | |
default: -1 | |
type: number | |
nseg_12: | |
default: -1 | |
type: number | |
nseg_13: | |
default: -1 | |
type: number | |
nseg_14: | |
default: -1 | |
type: number | |
nseg_15: | |
default: -1 | |
type: number | |
nseg_16: | |
default: -1 | |
type: number | |
nseg_17: | |
default: -1 | |
type: number | |
nseg_18: | |
default: -1 | |
type: number | |
nseg_19: | |
default: -1 | |
type: number | |
nseg_2: | |
default: -1 | |
type: number | |
nseg_20: | |
default: -1 | |
type: number | |
nseg_3: | |
default: -1 | |
type: number | |
nseg_4: | |
default: -1 | |
type: number | |
nseg_5: | |
default: -1 | |
type: number | |
nseg_6: | |
default: -1 | |
type: number | |
nseg_7: | |
default: -1 | |
type: number | |
nseg_8: | |
default: -1 | |
type: number | |
nseg_9: | |
default: -1 | |
type: number | |
numc2sym: | |
default: 0 | |
type: number | |
numc3sym: | |
default: 0 | |
type: number | |
numc4sym: | |
default: 0 | |
type: number | |
numc5sym: | |
default: 0 | |
type: number | |
numc6sym: | |
default: 0 | |
type: number | |
numncs: | |
default: 0 | |
type: number | |
nums3sym: | |
default: 0 | |
type: number | |
par_nonbonded: | |
default: OPLSX | |
type: string | |
prot_segid_1: | |
default: A | |
type: string | |
prot_segid_10: | |
default: J | |
type: string | |
prot_segid_11: | |
default: K | |
type: string | |
prot_segid_12: | |
default: L | |
type: string | |
prot_segid_13: | |
default: M | |
type: string | |
prot_segid_14: | |
default: N | |
type: string | |
prot_segid_15: | |
default: O | |
type: string | |
prot_segid_16: | |
default: P | |
type: string | |
prot_segid_17: | |
default: Q | |
type: string | |
prot_segid_18: | |
default: R | |
type: string | |
prot_segid_19: | |
default: S | |
type: string | |
prot_segid_2: | |
default: B | |
type: string | |
prot_segid_20: | |
default: T | |
type: string | |
prot_segid_3: | |
default: C | |
type: string | |
prot_segid_4: | |
default: D | |
type: string | |
prot_segid_5: | |
default: E | |
type: string | |
prot_segid_6: | |
default: F | |
type: string | |
prot_segid_7: | |
default: G | |
type: string | |
prot_segid_8: | |
default: H | |
type: string | |
prot_segid_9: | |
default: I | |
type: string | |
protein_ss_rest_all: | |
default: '' | |
type: string | |
protein_ss_restraints_alpha: | |
default: '' | |
type: string | |
protein_ss_restraints_alpha_beta: | |
default: '' | |
type: string | |
ranair: | |
default: false | |
description: TODO | |
type: boolean | |
rswi_cool1: | |
default: 0.5 | |
type: number | |
rswi_cool2: | |
default: 0.5 | |
type: number | |
rswi_cool3: | |
default: 0.5 | |
type: number | |
rswi_hot: | |
default: 0.5 | |
type: number | |
s3sym_end1_1: | |
default: '' | |
type: string | |
s3sym_end1_2: | |
default: '' | |
type: string | |
s3sym_end1_3: | |
default: '' | |
type: string | |
s3sym_end1_4: | |
default: '' | |
type: string | |
s3sym_end2_1: | |
default: '' | |
type: string | |
s3sym_end2_2: | |
default: '' | |
type: string | |
s3sym_end2_3: | |
default: '' | |
type: string | |
s3sym_end2_4: | |
default: '' | |
type: string | |
s3sym_end3_1: | |
default: '' | |
type: string | |
s3sym_end3_2: | |
default: '' | |
type: string | |
s3sym_end3_3: | |
default: '' | |
type: string | |
s3sym_end3_4: | |
default: '' | |
type: string | |
s3sym_seg1_1: | |
default: '' | |
type: string | |
s3sym_seg1_2: | |
default: '' | |
type: string | |
s3sym_seg1_3: | |
default: '' | |
type: string | |
s3sym_seg1_4: | |
default: '' | |
type: string | |
s3sym_seg2_1: | |
default: '' | |
type: string | |
s3sym_seg2_2: | |
default: '' | |
type: string | |
s3sym_seg2_3: | |
default: '' | |
type: string | |
s3sym_seg2_4: | |
default: '' | |
type: string | |
s3sym_seg3_1: | |
default: '' | |
type: string | |
s3sym_seg3_2: | |
default: '' | |
type: string | |
s3sym_seg3_3: | |
default: '' | |
type: string | |
s3sym_seg3_4: | |
default: '' | |
type: string | |
s3sym_sta1_1: | |
default: '' | |
type: string | |
s3sym_sta1_2: | |
default: '' | |
type: string | |
s3sym_sta1_3: | |
default: '' | |
type: string | |
s3sym_sta1_4: | |
default: '' | |
type: string | |
s3sym_sta2_1: | |
default: '' | |
type: string | |
s3sym_sta2_2: | |
default: '' | |
type: string | |
s3sym_sta2_3: | |
default: '' | |
type: string | |
s3sym_sta2_4: | |
default: '' | |
type: string | |
s3sym_sta3_1: | |
default: '' | |
type: string | |
s3sym_sta3_2: | |
default: '' | |
type: string | |
s3sym_sta3_3: | |
default: '' | |
type: string | |
s3sym_sta3_4: | |
default: '' | |
type: string | |
sampling_factor: | |
default: 1 | |
type: number | |
shape_1: | |
default: false | |
description: TODO | |
type: boolean | |
shape_10: | |
default: false | |
description: TODO | |
type: boolean | |
shape_11: | |
default: false | |
description: TODO | |
type: boolean | |
shape_12: | |
default: false | |
description: TODO | |
type: boolean | |
shape_13: | |
default: false | |
description: TODO | |
type: boolean | |
shape_14: | |
default: false | |
description: TODO | |
type: boolean | |
shape_15: | |
default: false | |
description: TODO | |
type: boolean | |
shape_16: | |
default: false | |
description: TODO | |
type: boolean | |
shape_17: | |
default: false | |
description: TODO | |
type: boolean | |
shape_18: | |
default: false | |
description: TODO | |
type: boolean | |
shape_19: | |
default: false | |
description: TODO | |
type: boolean | |
shape_2: | |
default: false | |
description: TODO | |
type: boolean | |
shape_20: | |
default: false | |
description: TODO | |
type: boolean | |
shape_3: | |
default: false | |
description: TODO | |
type: boolean | |
shape_4: | |
default: false | |
description: TODO | |
type: boolean | |
shape_5: | |
default: false | |
description: TODO | |
type: boolean | |
shape_6: | |
default: false | |
description: TODO | |
type: boolean | |
shape_7: | |
default: false | |
description: TODO | |
type: boolean | |
shape_8: | |
default: false | |
description: TODO | |
type: boolean | |
shape_9: | |
default: false | |
description: TODO | |
type: boolean | |
ssdihed: | |
default: none | |
type: string | |
start_fle_10_1: | |
default: '' | |
type: string | |
start_fle_10_2: | |
default: '' | |
type: string | |
start_fle_10_3: | |
default: '' | |
type: string | |
start_fle_10_4: | |
default: '' | |
type: string | |
start_fle_10_5: | |
default: '' | |
type: string | |
start_fle_11_1: | |
default: '' | |
type: string | |
start_fle_11_2: | |
default: '' | |
type: string | |
start_fle_11_3: | |
default: '' | |
type: string | |
start_fle_11_4: | |
default: '' | |
type: string | |
start_fle_11_5: | |
default: '' | |
type: string | |
start_fle_12_1: | |
default: '' | |
type: string | |
start_fle_12_2: | |
default: '' | |
type: string | |
start_fle_12_3: | |
default: '' | |
type: string | |
start_fle_12_4: | |
default: '' | |
type: string | |
start_fle_12_5: | |
default: '' | |
type: string | |
start_fle_13_1: | |
default: '' | |
type: string | |
start_fle_13_2: | |
default: '' | |
type: string | |
start_fle_13_3: | |
default: '' | |
type: string | |
start_fle_13_4: | |
default: '' | |
type: string | |
start_fle_13_5: | |
default: '' | |
type: string | |
start_fle_14_1: | |
default: '' | |
type: string | |
start_fle_14_2: | |
default: '' | |
type: string | |
start_fle_14_3: | |
default: '' | |
type: string | |
start_fle_14_4: | |
default: '' | |
type: string | |
start_fle_14_5: | |
default: '' | |
type: string | |
start_fle_15_1: | |
default: '' | |
type: string | |
start_fle_15_2: | |
default: '' | |
type: string | |
start_fle_15_3: | |
default: '' | |
type: string | |
start_fle_15_4: | |
default: '' | |
type: string | |
start_fle_15_5: | |
default: '' | |
type: string | |
start_fle_16_1: | |
default: '' | |
type: string | |
start_fle_16_2: | |
default: '' | |
type: string | |
start_fle_16_3: | |
default: '' | |
type: string | |
start_fle_16_4: | |
default: '' | |
type: string | |
start_fle_16_5: | |
default: '' | |
type: string | |
start_fle_17_1: | |
default: '' | |
type: string | |
start_fle_17_2: | |
default: '' | |
type: string | |
start_fle_17_3: | |
default: '' | |
type: string | |
start_fle_17_4: | |
default: '' | |
type: string | |
start_fle_17_5: | |
default: '' | |
type: string | |
start_fle_18_1: | |
default: '' | |
type: string | |
start_fle_18_2: | |
default: '' | |
type: string | |
start_fle_18_3: | |
default: '' | |
type: string | |
start_fle_18_4: | |
default: '' | |
type: string | |
start_fle_18_5: | |
default: '' | |
type: string | |
start_fle_19_1: | |
default: '' | |
type: string | |
start_fle_19_2: | |
default: '' | |
type: string | |
start_fle_19_3: | |
default: '' | |
type: string | |
start_fle_19_4: | |
default: '' | |
type: string | |
start_fle_19_5: | |
default: '' | |
type: string | |
start_fle_1_1: | |
default: '' | |
type: string | |
start_fle_1_2: | |
default: '' | |
type: string | |
start_fle_1_3: | |
default: '' | |
type: string | |
start_fle_1_4: | |
default: '' | |
type: string | |
start_fle_1_5: | |
default: '' | |
type: string | |
start_fle_20_1: | |
default: '' | |
type: string | |
start_fle_20_2: | |
default: '' | |
type: string | |
start_fle_20_3: | |
default: '' | |
type: string | |
start_fle_20_4: | |
default: '' | |
type: string | |
start_fle_20_5: | |
default: '' | |
type: string | |
start_fle_2_1: | |
default: '' | |
type: string | |
start_fle_2_2: | |
default: '' | |
type: string | |
start_fle_2_3: | |
default: '' | |
type: string | |
start_fle_2_4: | |
default: '' | |
type: string | |
start_fle_2_5: | |
default: '' | |
type: string | |
start_fle_3_1: | |
default: '' | |
type: string | |
start_fle_3_2: | |
default: '' | |
type: string | |
start_fle_3_3: | |
default: '' | |
type: string | |
start_fle_3_4: | |
default: '' | |
type: string | |
start_fle_3_5: | |
default: '' | |
type: string | |
start_fle_4_1: | |
default: '' | |
type: string | |
start_fle_4_2: | |
default: '' | |
type: string | |
start_fle_4_3: | |
default: '' | |
type: string | |
start_fle_4_4: | |
default: '' | |
type: string | |
start_fle_4_5: | |
default: '' | |
type: string | |
start_fle_5_1: | |
default: '' | |
type: string | |
start_fle_5_2: | |
default: '' | |
type: string | |
start_fle_5_3: | |
default: '' | |
type: string | |
start_fle_5_4: | |
default: '' | |
type: string | |
start_fle_5_5: | |
default: '' | |
type: string | |
start_fle_6_1: | |
default: '' | |
type: string | |
start_fle_6_2: | |
default: '' | |
type: string | |
start_fle_6_3: | |
default: '' | |
type: string | |
start_fle_6_4: | |
default: '' | |
type: string | |
start_fle_6_5: | |
default: '' | |
type: string | |
start_fle_7_1: | |
default: '' | |
type: string | |
start_fle_7_2: | |
default: '' | |
type: string | |
start_fle_7_3: | |
default: '' | |
type: string | |
start_fle_7_4: | |
default: '' | |
type: string | |
start_fle_7_5: | |
default: '' | |
type: string | |
start_fle_8_1: | |
default: '' | |
type: string | |
start_fle_8_2: | |
default: '' | |
type: string | |
start_fle_8_3: | |
default: '' | |
type: string | |
start_fle_8_4: | |
default: '' | |
type: string | |
start_fle_8_5: | |
default: '' | |
type: string | |
start_fle_9_1: | |
default: '' | |
type: string | |
start_fle_9_2: | |
default: '' | |
type: string | |
start_fle_9_3: | |
default: '' | |
type: string | |
start_fle_9_4: | |
default: '' | |
type: string | |
start_fle_9_5: | |
default: '' | |
type: string | |
start_seg_1: | |
default: '' | |
type: string | |
start_seg_10: | |
default: '' | |
type: string | |
start_seg_10_1: | |
default: '' | |
type: string | |
start_seg_10_10: | |
default: '' | |
type: string | |
start_seg_10_2: | |
default: '' | |
type: string | |
start_seg_10_3: | |
default: '' | |
type: string | |
start_seg_10_4: | |
default: '' | |
type: string | |
start_seg_10_5: | |
default: '' | |
type: string | |
start_seg_10_6: | |
default: '' | |
type: string | |
start_seg_10_7: | |
default: '' | |
type: string | |
start_seg_10_8: | |
default: '' | |
type: string | |
start_seg_10_9: | |
default: '' | |
type: string | |
start_seg_11_1: | |
default: '' | |
type: string | |
start_seg_11_10: | |
default: '' | |
type: string | |
start_seg_11_2: | |
default: '' | |
type: string | |
start_seg_11_3: | |
default: '' | |
type: string | |
start_seg_11_4: | |
default: '' | |
type: string | |
start_seg_11_5: | |
default: '' | |
type: string | |
start_seg_11_6: | |
default: '' | |
type: string | |
start_seg_11_7: | |
default: '' | |
type: string | |
start_seg_11_8: | |
default: '' | |
type: string | |
start_seg_11_9: | |
default: '' | |
type: string | |
start_seg_12_1: | |
default: '' | |
type: string | |
start_seg_12_10: | |
default: '' | |
type: string | |
start_seg_12_2: | |
default: '' | |
type: string | |
start_seg_12_3: | |
default: '' | |
type: string | |
start_seg_12_4: | |
default: '' | |
type: string | |
start_seg_12_5: | |
default: '' | |
type: string | |
start_seg_12_6: | |
default: '' | |
type: string | |
start_seg_12_7: | |
default: '' | |
type: string | |
start_seg_12_8: | |
default: '' | |
type: string | |
start_seg_12_9: | |
default: '' | |
type: string | |
start_seg_13_1: | |
default: '' | |
type: string | |
start_seg_13_10: | |
default: '' | |
type: string | |
start_seg_13_2: | |
default: '' | |
type: string | |
start_seg_13_3: | |
default: '' | |
type: string | |
start_seg_13_4: | |
default: '' | |
type: string | |
start_seg_13_5: | |
default: '' | |
type: string | |
start_seg_13_6: | |
default: '' | |
type: string | |
start_seg_13_7: | |
default: '' | |
type: string | |
start_seg_13_8: | |
default: '' | |
type: string | |
start_seg_13_9: | |
default: '' | |
type: string | |
start_seg_14_1: | |
default: '' | |
type: string | |
start_seg_14_10: | |
default: '' | |
type: string | |
start_seg_14_2: | |
default: '' | |
type: string | |
start_seg_14_3: | |
default: '' | |
type: string | |
start_seg_14_4: | |
default: '' | |
type: string | |
start_seg_14_5: | |
default: '' | |
type: string | |
start_seg_14_6: | |
default: '' | |
type: string | |
start_seg_14_7: | |
default: '' | |
type: string | |
start_seg_14_8: | |
default: '' | |
type: string | |
start_seg_14_9: | |
default: '' | |
type: string | |
start_seg_15_1: | |
default: '' | |
type: string | |
start_seg_15_10: | |
default: '' | |
type: string | |
start_seg_15_2: | |
default: '' | |
type: string | |
start_seg_15_3: | |
default: '' | |
type: string | |
start_seg_15_4: | |
default: '' | |
type: string | |
start_seg_15_5: | |
default: '' | |
type: string | |
start_seg_15_6: | |
default: '' | |
type: string | |
start_seg_15_7: | |
default: '' | |
type: string | |
start_seg_15_8: | |
default: '' | |
type: string | |
start_seg_15_9: | |
default: '' | |
type: string | |
start_seg_16_1: | |
default: '' | |
type: string | |
start_seg_16_10: | |
default: '' | |
type: string | |
start_seg_16_2: | |
default: '' | |
type: string | |
start_seg_16_3: | |
default: '' | |
type: string | |
start_seg_16_4: | |
default: '' | |
type: string | |
start_seg_16_5: | |
default: '' | |
type: string | |
start_seg_16_6: | |
default: '' | |
type: string | |
start_seg_16_7: | |
default: '' | |
type: string | |
start_seg_16_8: | |
default: '' | |
type: string | |
start_seg_16_9: | |
default: '' | |
type: string | |
start_seg_17_1: | |
default: '' | |
type: string | |
start_seg_17_10: | |
default: '' | |
type: string | |
start_seg_17_2: | |
default: '' | |
type: string | |
start_seg_17_3: | |
default: '' | |
type: string | |
start_seg_17_4: | |
default: '' | |
type: string | |
start_seg_17_5: | |
default: '' | |
type: string | |
start_seg_17_6: | |
default: '' | |
type: string | |
start_seg_17_7: | |
default: '' | |
type: string | |
start_seg_17_8: | |
default: '' | |
type: string | |
start_seg_17_9: | |
default: '' | |
type: string | |
start_seg_18_1: | |
default: '' | |
type: string | |
start_seg_18_10: | |
default: '' | |
type: string | |
start_seg_18_2: | |
default: '' | |
type: string | |
start_seg_18_3: | |
default: '' | |
type: string | |
start_seg_18_4: | |
default: '' | |
type: string | |
start_seg_18_5: | |
default: '' | |
type: string | |
start_seg_18_6: | |
default: '' | |
type: string | |
start_seg_18_7: | |
default: '' | |
type: string | |
start_seg_18_8: | |
default: '' | |
type: string | |
start_seg_18_9: | |
default: '' | |
type: string | |
start_seg_19_1: | |
default: '' | |
type: string | |
start_seg_19_10: | |
default: '' | |
type: string | |
start_seg_19_2: | |
default: '' | |
type: string | |
start_seg_19_3: | |
default: '' | |
type: string | |
start_seg_19_4: | |
default: '' | |
type: string | |
start_seg_19_5: | |
default: '' | |
type: string | |
start_seg_19_6: | |
default: '' | |
type: string | |
start_seg_19_7: | |
default: '' | |
type: string | |
start_seg_19_8: | |
default: '' | |
type: string | |
start_seg_19_9: | |
default: '' | |
type: string | |
start_seg_1_1: | |
default: '' | |
type: string | |
start_seg_1_10: | |
default: '' | |
type: string | |
start_seg_1_2: | |
default: '' | |
type: string | |
start_seg_1_3: | |
default: '' | |
type: string | |
start_seg_1_4: | |
default: '' | |
type: string | |
start_seg_1_5: | |
default: '' | |
type: string | |
start_seg_1_6: | |
default: '' | |
type: string | |
start_seg_1_7: | |
default: '' | |
type: string | |
start_seg_1_8: | |
default: '' | |
type: string | |
start_seg_1_9: | |
default: '' | |
type: string | |
start_seg_2: | |
default: '' | |
type: string | |
start_seg_20_1: | |
default: '' | |
type: string | |
start_seg_20_10: | |
default: '' | |
type: string | |
start_seg_20_2: | |
default: '' | |
type: string | |
start_seg_20_3: | |
default: '' | |
type: string | |
start_seg_20_4: | |
default: '' | |
type: string | |
start_seg_20_5: | |
default: '' | |
type: string | |
start_seg_20_6: | |
default: '' | |
type: string | |
start_seg_20_7: | |
default: '' | |
type: string | |
start_seg_20_8: | |
default: '' | |
type: string | |
start_seg_20_9: | |
default: '' | |
type: string | |
start_seg_2_1: | |
default: '' | |
type: string | |
start_seg_2_10: | |
default: '' | |
type: string | |
start_seg_2_2: | |
default: '' | |
type: string | |
start_seg_2_3: | |
default: '' | |
type: string | |
start_seg_2_4: | |
default: '' | |
type: string | |
start_seg_2_5: | |
default: '' | |
type: string | |
start_seg_2_6: | |
default: '' | |
type: string | |
start_seg_2_7: | |
default: '' | |
type: string | |
start_seg_2_8: | |
default: '' | |
type: string | |
start_seg_2_9: | |
default: '' | |
type: string | |
start_seg_3: | |
default: '' | |
type: string | |
start_seg_3_1: | |
default: '' | |
type: string | |
start_seg_3_10: | |
default: '' | |
type: string | |
start_seg_3_2: | |
default: '' | |
type: string | |
start_seg_3_3: | |
default: '' | |
type: string | |
start_seg_3_4: | |
default: '' | |
type: string | |
start_seg_3_5: | |
default: '' | |
type: string | |
start_seg_3_6: | |
default: '' | |
type: string | |
start_seg_3_7: | |
default: '' | |
type: string | |
start_seg_3_8: | |
default: '' | |
type: string | |
start_seg_3_9: | |
default: '' | |
type: string | |
start_seg_4: | |
default: '' | |
type: string | |
start_seg_4_1: | |
default: '' | |
type: string | |
start_seg_4_10: | |
default: '' | |
type: string | |
start_seg_4_2: | |
default: '' | |
type: string | |
start_seg_4_3: | |
default: '' | |
type: string | |
start_seg_4_4: | |
default: '' | |
type: string | |
start_seg_4_5: | |
default: '' | |
type: string | |
start_seg_4_6: | |
default: '' | |
type: string | |
start_seg_4_7: | |
default: '' | |
type: string | |
start_seg_4_8: | |
default: '' | |
type: string | |
start_seg_4_9: | |
default: '' | |
type: string | |
start_seg_5: | |
default: '' | |
type: string | |
start_seg_5_1: | |
default: '' | |
type: string | |
start_seg_5_10: | |
default: '' | |
type: string | |
start_seg_5_2: | |
default: '' | |
type: string | |
start_seg_5_3: | |
default: '' | |
type: string | |
start_seg_5_4: | |
default: '' | |
type: string | |
start_seg_5_5: | |
default: '' | |
type: string | |
start_seg_5_6: | |
default: '' | |
type: string | |
start_seg_5_7: | |
default: '' | |
type: string | |
start_seg_5_8: | |
default: '' | |
type: string | |
start_seg_5_9: | |
default: '' | |
type: string | |
start_seg_6: | |
default: '' | |
type: string | |
start_seg_7: | |
default: '' | |
type: string | |
start_seg_7_1: | |
default: '' | |
type: string | |
start_seg_7_10: | |
default: '' | |
type: string | |
start_seg_7_2: | |
default: '' | |
type: string | |
start_seg_7_3: | |
default: '' | |
type: string | |
start_seg_7_4: | |
default: '' | |
type: string | |
start_seg_7_5: | |
default: '' | |
type: string | |
start_seg_7_6: | |
default: '' | |
type: string | |
start_seg_7_7: | |
default: '' | |
type: string | |
start_seg_7_8: | |
default: '' | |
type: string | |
start_seg_7_9: | |
default: '' | |
type: string | |
start_seg_8: | |
default: '' | |
type: string | |
start_seg_8_1: | |
default: '' | |
type: string | |
start_seg_8_10: | |
default: '' | |
type: string | |
start_seg_8_2: | |
default: '' | |
type: string | |
start_seg_8_3: | |
default: '' | |
type: string | |
start_seg_8_4: | |
default: '' | |
type: string | |
start_seg_8_5: | |
default: '' | |
type: string | |
start_seg_8_6: | |
default: '' | |
type: string | |
start_seg_8_7: | |
default: '' | |
type: string | |
start_seg_8_8: | |
default: '' | |
type: string | |
start_seg_8_9: | |
default: '' | |
type: string | |
start_seg_9: | |
default: '' | |
type: string | |
start_seg_9_1: | |
default: '' | |
type: string | |
start_seg_9_10: | |
default: '' | |
type: string | |
start_seg_9_2: | |
default: '' | |
type: string | |
start_seg_9_3: | |
default: '' | |
type: string | |
start_seg_9_4: | |
default: '' | |
type: string | |
start_seg_9_5: | |
default: '' | |
type: string | |
start_seg_9_6: | |
default: '' | |
type: string | |
start_seg_9_7: | |
default: '' | |
type: string | |
start_seg_9_8: | |
default: '' | |
type: string | |
start_seg_9_9: | |
default: '' | |
type: string | |
surfrest: | |
default: false | |
description: TODO | |
type: boolean | |
sym_on: | |
default: false | |
description: TODO | |
type: boolean | |
tadfactor: | |
default: 8 | |
type: number | |
tadfinal1_t: | |
default: 500 | |
type: number | |
tadfinal2_t: | |
default: 50 | |
type: number | |
tadfinal3_t: | |
default: 50 | |
type: number | |
tadhigh_t: | |
default: 2000 | |
type: number | |
tadinit1_t: | |
default: 2000 | |
type: number | |
tadinit2_t: | |
default: 1000 | |
type: number | |
tadinit3_t: | |
default: 1000 | |
type: number | |
timestep: | |
default: 0.002 | |
type: number | |
tolerance: | |
default: 5 | |
type: number | |
transwater: | |
default: true | |
description: TODO | |
type: boolean | |
unamb_cool1: | |
default: 10 | |
type: number | |
unamb_cool2: | |
default: 50 | |
type: number | |
unamb_cool3: | |
default: 50 | |
type: number | |
unamb_firstit: | |
default: 0 | |
type: number | |
unamb_hot: | |
default: 10 | |
type: number | |
unambig_fname: | |
default: '' | |
type: string | |
w_air: | |
default: 0.1 | |
type: number | |
w_bsa: | |
default: -0.01 | |
type: number | |
w_cdih: | |
default: 0.0 | |
type: number | |
w_dani: | |
default: 0.1 | |
type: number | |
w_deint: | |
default: 0.0 | |
type: number | |
w_desolv: | |
default: 1.0 | |
type: number | |
w_dist: | |
default: 0.1 | |
type: number | |
w_elec: | |
default: 1.0 | |
type: number | |
w_lcc: | |
default: -10000.0 | |
type: number | |
w_rg: | |
default: 1.0 | |
type: number | |
w_sani: | |
default: 0.1 | |
type: number | |
w_sym: | |
default: 0.1 | |
type: number | |
w_vdw: | |
default: 1.0 | |
type: number | |
w_vean: | |
default: 0.1 | |
type: number | |
w_xpcs: | |
default: 0.1 | |
type: number | |
w_xrdc: | |
default: 0.1 | |
type: number | |
w_zres: | |
default: 0.1 | |
type: number | |
waterheatsteps: | |
default: 100 | |
type: number | |
watersteps: | |
default: 1250 | |
type: number | |
required: [] | |
type: object | |
tomSchema: {} | |
uiSchema: {} | |
- category: refinement | |
description: HADDOCK3 module for water refinement. | |
id: mdref | |
label: HADDOCK3 module for water refinement. | |
schema: | |
properties: | |
amb_scale: | |
default: 50 | |
type: number | |
ambig_fname: | |
default: '' | |
type: string | |
c2sym_end1_1: | |
default: '' | |
type: string | |
c2sym_end1_10: | |
default: '' | |
type: string | |
c2sym_end1_2: | |
default: '' | |
type: string | |
c2sym_end1_3: | |
default: '' | |
type: string | |
c2sym_end1_4: | |
default: '' | |
type: string | |
c2sym_end1_5: | |
default: '' | |
type: string | |
c2sym_end1_6: | |
default: '' | |
type: string | |
c2sym_end1_7: | |
default: '' | |
type: string | |
c2sym_end1_8: | |
default: '' | |
type: string | |
c2sym_end1_9: | |
default: '' | |
type: string | |
c2sym_end2_1: | |
default: '' | |
type: string | |
c2sym_end2_10: | |
default: '' | |
type: string | |
c2sym_end2_2: | |
default: '' | |
type: string | |
c2sym_end2_3: | |
default: '' | |
type: string | |
c2sym_end2_4: | |
default: '' | |
type: string | |
c2sym_end2_5: | |
default: '' | |
type: string | |
c2sym_end2_6: | |
default: '' | |
type: string | |
c2sym_end2_7: | |
default: '' | |
type: string | |
c2sym_end2_8: | |
default: '' | |
type: string | |
c2sym_end2_9: | |
default: '' | |
type: string | |
c2sym_seg1_1: | |
default: '' | |
type: string | |
c2sym_seg1_10: | |
default: '' | |
type: string | |
c2sym_seg1_2: | |
default: '' | |
type: string | |
c2sym_seg1_3: | |
default: '' | |
type: string | |
c2sym_seg1_4: | |
default: '' | |
type: string | |
c2sym_seg1_5: | |
default: '' | |
type: string | |
c2sym_seg1_6: | |
default: '' | |
type: string | |
c2sym_seg1_7: | |
default: '' | |
type: string | |
c2sym_seg1_8: | |
default: '' | |
type: string | |
c2sym_seg1_9: | |
default: '' | |
type: string | |
c2sym_seg2_1: | |
default: '' | |
type: string | |
c2sym_seg2_10: | |
default: '' | |
type: string | |
c2sym_seg2_2: | |
default: '' | |
type: string | |
c2sym_seg2_3: | |
default: '' | |
type: string | |
c2sym_seg2_4: | |
default: '' | |
type: string | |
c2sym_seg2_5: | |
default: '' | |
type: string | |
c2sym_seg2_6: | |
default: '' | |
type: string | |
c2sym_seg2_7: | |
default: '' | |
type: string | |
c2sym_seg2_8: | |
default: '' | |
type: string | |
c2sym_seg2_9: | |
default: '' | |
type: string | |
c2sym_sta1_1: | |
default: '' | |
type: string | |
c2sym_sta1_10: | |
default: '' | |
type: string | |
c2sym_sta1_2: | |
default: '' | |
type: string | |
c2sym_sta1_3: | |
default: '' | |
type: string | |
c2sym_sta1_4: | |
default: '' | |
type: string | |
c2sym_sta1_5: | |
default: '' | |
type: string | |
c2sym_sta1_6: | |
default: '' | |
type: string | |
c2sym_sta1_7: | |
default: '' | |
type: string | |
c2sym_sta1_8: | |
default: '' | |
type: string | |
c2sym_sta1_9: | |
default: '' | |
type: string | |
c2sym_sta2_1: | |
default: '' | |
type: string | |
c2sym_sta2_10: | |
default: '' | |
type: string | |
c2sym_sta2_2: | |
default: '' | |
type: string | |
c2sym_sta2_3: | |
default: '' | |
type: string | |
c2sym_sta2_4: | |
default: '' | |
type: string | |
c2sym_sta2_5: | |
default: '' | |
type: string | |
c2sym_sta2_6: | |
default: '' | |
type: string | |
c2sym_sta2_7: | |
default: '' | |
type: string | |
c2sym_sta2_8: | |
default: '' | |
type: string | |
c2sym_sta2_9: | |
default: '' | |
type: string | |
c3sym_end1_1: | |
default: '' | |
type: string | |
c3sym_end1_2: | |
default: '' | |
type: string | |
c3sym_end2_1: | |
default: '' | |
type: string | |
c3sym_end2_2: | |
default: '' | |
type: string | |
c3sym_end3_1: | |
default: '' | |
type: string | |
c3sym_end3_2: | |
default: '' | |
type: string | |
c3sym_seg1_1: | |
default: '' | |
type: string | |
c3sym_seg1_2: | |
default: '' | |
type: string | |
c3sym_seg2_1: | |
default: '' | |
type: string | |
c3sym_seg2_2: | |
default: '' | |
type: string | |
c3sym_seg3_1: | |
default: '' | |
type: string | |
c3sym_seg3_2: | |
default: '' | |
type: string | |
c3sym_sta1_1: | |
default: '' | |
type: string | |
c3sym_sta1_2: | |
default: '' | |
type: string | |
c3sym_sta2_1: | |
default: '' | |
type: string | |
c3sym_sta2_2: | |
default: '' | |
type: string | |
c3sym_sta3_1: | |
default: '' | |
type: string | |
c3sym_sta3_2: | |
default: '' | |
type: string | |
c4sym_end1_1: | |
default: '' | |
type: string | |
c4sym_end1_2: | |
default: '' | |
type: string | |
c4sym_end2_1: | |
default: '' | |
type: string | |
c4sym_end2_2: | |
default: '' | |
type: string | |
c4sym_end3_1: | |
default: '' | |
type: string | |
c4sym_end3_2: | |
default: '' | |
type: string | |
c4sym_end4_1: | |
default: '' | |
type: string | |
c4sym_end4_2: | |
default: '' | |
type: string | |
c4sym_seg1_1: | |
default: '' | |
type: string | |
c4sym_seg1_2: | |
default: '' | |
type: string | |
c4sym_seg2_1: | |
default: '' | |
type: string | |
c4sym_seg2_2: | |
default: '' | |
type: string | |
c4sym_seg3_1: | |
default: '' | |
type: string | |
c4sym_seg3_2: | |
default: '' | |
type: string | |
c4sym_seg4_1: | |
default: '' | |
type: string | |
c4sym_seg4_2: | |
default: '' | |
type: string | |
c4sym_sta1_1: | |
default: '' | |
type: string | |
c4sym_sta1_2: | |
default: '' | |
type: string | |
c4sym_sta2_1: | |
default: '' | |
type: string | |
c4sym_sta2_2: | |
default: '' | |
type: string | |
c4sym_sta3_1: | |
default: '' | |
type: string | |
c4sym_sta3_2: | |
default: '' | |
type: string | |
c4sym_sta4_1: | |
default: '' | |
type: string | |
c4sym_sta4_2: | |
default: '' | |
type: string | |
c5sym_end1_1: | |
default: '' | |
type: string | |
c5sym_end1_2: | |
default: '' | |
type: string | |
c5sym_end2_1: | |
default: '' | |
type: string | |
c5sym_end2_2: | |
default: '' | |
type: string | |
c5sym_end3_1: | |
default: '' | |
type: string | |
c5sym_end3_2: | |
default: '' | |
type: string | |
c5sym_end4_1: | |
default: '' | |
type: string | |
c5sym_end4_2: | |
default: '' | |
type: string | |
c5sym_end5_1: | |
default: '' | |
type: string | |
c5sym_end5_2: | |
default: '' | |
type: string | |
c5sym_seg1_1: | |
default: '' | |
type: string | |
c5sym_seg1_2: | |
default: '' | |
type: string | |
c5sym_seg2_1: | |
default: '' | |
type: string | |
c5sym_seg2_2: | |
default: '' | |
type: string | |
c5sym_seg3_1: | |
default: '' | |
type: string | |
c5sym_seg3_2: | |
default: '' | |
type: string | |
c5sym_seg4_1: | |
default: '' | |
type: string | |
c5sym_seg4_2: | |
default: '' | |
type: string | |
c5sym_seg5_1: | |
default: '' | |
type: string | |
c5sym_seg5_2: | |
default: '' | |
type: string | |
c5sym_sta1_1: | |
default: '' | |
type: string | |
c5sym_sta1_2: | |
default: '' | |
type: string | |
c5sym_sta2_1: | |
default: '' | |
type: string | |
c5sym_sta2_2: | |
default: '' | |
type: string | |
c5sym_sta3_1: | |
default: '' | |
type: string | |
c5sym_sta3_2: | |
default: '' | |
type: string | |
c5sym_sta4_1: | |
default: '' | |
type: string | |
c5sym_sta4_2: | |
default: '' | |
type: string | |
c5sym_sta5_1: | |
default: '' | |
type: string | |
c5sym_sta5_2: | |
default: '' | |
type: string | |
c6sym_end1_1: | |
default: '' | |
type: string | |
c6sym_end2_1: | |
default: '' | |
type: string | |
c6sym_end3_1: | |
default: '' | |
type: string | |
c6sym_end4_1: | |
default: '' | |
type: string | |
c6sym_end5_1: | |
default: '' | |
type: string | |
c6sym_end6_1: | |
default: '' | |
type: string | |
c6sym_seg1_1: | |
default: '' | |
type: string | |
c6sym_seg2_1: | |
default: '' | |
type: string | |
c6sym_seg3_1: | |
default: '' | |
type: string | |
c6sym_seg4_1: | |
default: '' | |
type: string | |
c6sym_seg5_1: | |
default: '' | |
type: string | |
c6sym_seg6_1: | |
default: '' | |
type: string | |
c6sym_sta1_1: | |
default: '' | |
type: string | |
c6sym_sta2_1: | |
default: '' | |
type: string | |
c6sym_sta3_1: | |
default: '' | |
type: string | |
c6sym_sta4_1: | |
default: '' | |
type: string | |
c6sym_sta5_1: | |
default: '' | |
type: string | |
c6sym_sta6_1: | |
default: '' | |
type: string | |
cmrest: | |
default: false | |
description: TODO | |
type: boolean | |
cmtight: | |
default: false | |
description: TODO | |
type: boolean | |
cns_exe_9: | |
default: '' | |
type: string | |
dielec: | |
default: rdie | |
type: string | |
dihe_fname: | |
default: '' | |
type: string | |
dihedflag: | |
default: true | |
description: TODO | |
type: boolean | |
dihedrals_on: | |
default: false | |
description: TODO | |
type: boolean | |
dihedrals_scale: | |
default: 200 | |
type: number | |
dnarest_on: | |
default: false | |
description: TODO | |
type: boolean | |
elecflag: | |
default: true | |
description: TODO | |
type: boolean | |
end_fle_10_1: | |
default: '' | |
type: string | |
end_fle_10_2: | |
default: '' | |
type: string | |
end_fle_10_3: | |
default: '' | |
type: string | |
end_fle_10_4: | |
default: '' | |
type: string | |
end_fle_10_5: | |
default: '' | |
type: string | |
end_fle_11_1: | |
default: '' | |
type: string | |
end_fle_11_2: | |
default: '' | |
type: string | |
end_fle_11_3: | |
default: '' | |
type: string | |
end_fle_11_4: | |
default: '' | |
type: string | |
end_fle_11_5: | |
default: '' | |
type: string | |
end_fle_12_1: | |
default: '' | |
type: string | |
end_fle_12_2: | |
default: '' | |
type: string | |
end_fle_12_3: | |
default: '' | |
type: string | |
end_fle_12_4: | |
default: '' | |
type: string | |
end_fle_12_5: | |
default: '' | |
type: string | |
end_fle_13_1: | |
default: '' | |
type: string | |
end_fle_13_2: | |
default: '' | |
type: string | |
end_fle_13_3: | |
default: '' | |
type: string | |
end_fle_13_4: | |
default: '' | |
type: string | |
end_fle_13_5: | |
default: '' | |
type: string | |
end_fle_14_1: | |
default: '' | |
type: string | |
end_fle_14_2: | |
default: '' | |
type: string | |
end_fle_14_3: | |
default: '' | |
type: string | |
end_fle_14_4: | |
default: '' | |
type: string | |
end_fle_14_5: | |
default: '' | |
type: string | |
end_fle_15_1: | |
default: '' | |
type: string | |
end_fle_15_2: | |
default: '' | |
type: string | |
end_fle_15_3: | |
default: '' | |
type: string | |
end_fle_15_4: | |
default: '' | |
type: string | |
end_fle_15_5: | |
default: '' | |
type: string | |
end_fle_16_1: | |
default: '' | |
type: string | |
end_fle_16_2: | |
default: '' | |
type: string | |
end_fle_16_3: | |
default: '' | |
type: string | |
end_fle_16_4: | |
default: '' | |
type: string | |
end_fle_16_5: | |
default: '' | |
type: string | |
end_fle_17_1: | |
default: '' | |
type: string | |
end_fle_17_2: | |
default: '' | |
type: string | |
end_fle_17_3: | |
default: '' | |
type: string | |
end_fle_17_4: | |
default: '' | |
type: string | |
end_fle_17_5: | |
default: '' | |
type: string | |
end_fle_18_1: | |
default: '' | |
type: string | |
end_fle_18_2: | |
default: '' | |
type: string | |
end_fle_18_3: | |
default: '' | |
type: string | |
end_fle_18_4: | |
default: '' | |
type: string | |
end_fle_18_5: | |
default: '' | |
type: string | |
end_fle_19_1: | |
default: '' | |
type: string | |
end_fle_19_2: | |
default: '' | |
type: string | |
end_fle_19_3: | |
default: '' | |
type: string | |
end_fle_19_4: | |
default: '' | |
type: string | |
end_fle_19_5: | |
default: '' | |
type: string | |
end_fle_1_1: | |
default: '' | |
type: string | |
end_fle_1_2: | |
default: '' | |
type: string | |
end_fle_1_3: | |
default: '' | |
type: string | |
end_fle_1_4: | |
default: '' | |
type: string | |
end_fle_1_5: | |
default: '' | |
type: string | |
end_fle_20_1: | |
default: '' | |
type: string | |
end_fle_20_2: | |
default: '' | |
type: string | |
end_fle_20_3: | |
default: '' | |
type: string | |
end_fle_20_4: | |
default: '' | |
type: string | |
end_fle_20_5: | |
default: '' | |
type: string | |
end_fle_2_1: | |
default: '' | |
type: string | |
end_fle_2_2: | |
default: '' | |
type: string | |
end_fle_2_3: | |
default: '' | |
type: string | |
end_fle_2_4: | |
default: '' | |
type: string | |
end_fle_2_5: | |
default: '' | |
type: string | |
end_fle_3_1: | |
default: '' | |
type: string | |
end_fle_3_2: | |
default: '' | |
type: string | |
end_fle_3_3: | |
default: '' | |
type: string | |
end_fle_3_4: | |
default: '' | |
type: string | |
end_fle_3_5: | |
default: '' | |
type: string | |
end_fle_4_1: | |
default: '' | |
type: string | |
end_fle_4_2: | |
default: '' | |
type: string | |
end_fle_4_3: | |
default: '' | |
type: string | |
end_fle_4_4: | |
default: '' | |
type: string | |
end_fle_4_5: | |
default: '' | |
type: string | |
end_fle_5_1: | |
default: '' | |
type: string | |
end_fle_5_2: | |
default: '' | |
type: string | |
end_fle_5_3: | |
default: '' | |
type: string | |
end_fle_5_4: | |
default: '' | |
type: string | |
end_fle_5_5: | |
default: '' | |
type: string | |
end_fle_6_1: | |
default: '' | |
type: string | |
end_fle_6_2: | |
default: '' | |
type: string | |
end_fle_6_3: | |
default: '' | |
type: string | |
end_fle_6_4: | |
default: '' | |
type: string | |
end_fle_6_5: | |
default: '' | |
type: string | |
end_fle_7_1: | |
default: '' | |
type: string | |
end_fle_7_2: | |
default: '' | |
type: string | |
end_fle_7_3: | |
default: '' | |
type: string | |
end_fle_7_4: | |
default: '' | |
type: string | |
end_fle_7_5: | |
default: '' | |
type: string | |
end_fle_8_1: | |
default: '' | |
type: string | |
end_fle_8_2: | |
default: '' | |
type: string | |
end_fle_8_3: | |
default: '' | |
type: string | |
end_fle_8_4: | |
default: '' | |
type: string | |
end_fle_8_5: | |
default: '' | |
type: string | |
end_fle_9_1: | |
default: '' | |
type: string | |
end_fle_9_2: | |
default: '' | |
type: string | |
end_fle_9_3: | |
default: '' | |
type: string | |
end_fle_9_4: | |
default: '' | |
type: string | |
end_fle_9_5: | |
default: '' | |
type: string | |
end_seg_1: | |
default: '' | |
type: string | |
end_seg_10: | |
default: '' | |
type: string | |
end_seg_10_1: | |
default: '' | |
type: string | |
end_seg_10_10: | |
default: '' | |
type: string | |
end_seg_10_2: | |
default: '' | |
type: string | |
end_seg_10_3: | |
default: '' | |
type: string | |
end_seg_10_4: | |
default: '' | |
type: string | |
end_seg_10_5: | |
default: '' | |
type: string | |
end_seg_10_6: | |
default: '' | |
type: string | |
end_seg_10_7: | |
default: '' | |
type: string | |
end_seg_10_8: | |
default: '' | |
type: string | |
end_seg_10_9: | |
default: '' | |
type: string | |
end_seg_11_1: | |
default: '' | |
type: string | |
end_seg_11_10: | |
default: '' | |
type: string | |
end_seg_11_2: | |
default: '' | |
type: string | |
end_seg_11_3: | |
default: '' | |
type: string | |
end_seg_11_4: | |
default: '' | |
type: string | |
end_seg_11_5: | |
default: '' | |
type: string | |
end_seg_11_6: | |
default: '' | |
type: string | |
end_seg_11_7: | |
default: '' | |
type: string | |
end_seg_11_8: | |
default: '' | |
type: string | |
end_seg_11_9: | |
default: '' | |
type: string | |
end_seg_12_1: | |
default: '' | |
type: string | |
end_seg_12_10: | |
default: '' | |
type: string | |
end_seg_12_2: | |
default: '' | |
type: string | |
end_seg_12_3: | |
default: '' | |
type: string | |
end_seg_12_4: | |
default: '' | |
type: string | |
end_seg_12_5: | |
default: '' | |
type: string | |
end_seg_12_6: | |
default: '' | |
type: string | |
end_seg_12_7: | |
default: '' | |
type: string | |
end_seg_12_8: | |
default: '' | |
type: string | |
end_seg_12_9: | |
default: '' | |
type: string | |
end_seg_13_1: | |
default: '' | |
type: string | |
end_seg_13_10: | |
default: '' | |
type: string | |
end_seg_13_2: | |
default: '' | |
type: string | |
end_seg_13_3: | |
default: '' | |
type: string | |
end_seg_13_4: | |
default: '' | |
type: string | |
end_seg_13_5: | |
default: '' | |
type: string | |
end_seg_13_6: | |
default: '' | |
type: string | |
end_seg_13_7: | |
default: '' | |
type: string | |
end_seg_13_8: | |
default: '' | |
type: string | |
end_seg_13_9: | |
default: '' | |
type: string | |
end_seg_14_1: | |
default: '' | |
type: string | |
end_seg_14_10: | |
default: '' | |
type: string | |
end_seg_14_2: | |
default: '' | |
type: string | |
end_seg_14_3: | |
default: '' | |
type: string | |
end_seg_14_4: | |
default: '' | |
type: string | |
end_seg_14_5: | |
default: '' | |
type: string | |
end_seg_14_6: | |
default: '' | |
type: string | |
end_seg_14_7: | |
default: '' | |
type: string | |
end_seg_14_8: | |
default: '' | |
type: string | |
end_seg_14_9: | |
default: '' | |
type: string | |
end_seg_15_1: | |
default: '' | |
type: string | |
end_seg_15_10: | |
default: '' | |
type: string | |
end_seg_15_2: | |
default: '' | |
type: string | |
end_seg_15_3: | |
default: '' | |
type: string | |
end_seg_15_4: | |
default: '' | |
type: string | |
end_seg_15_5: | |
default: '' | |
type: string | |
end_seg_15_6: | |
default: '' | |
type: string | |
end_seg_15_7: | |
default: '' | |
type: string | |
end_seg_15_8: | |
default: '' | |
type: string | |
end_seg_15_9: | |
default: '' | |
type: string | |
end_seg_16_1: | |
default: '' | |
type: string | |
end_seg_16_10: | |
default: '' | |
type: string | |
end_seg_16_2: | |
default: '' | |
type: string | |
end_seg_16_3: | |
default: '' | |
type: string | |
end_seg_16_4: | |
default: '' | |
type: string | |
end_seg_16_5: | |
default: '' | |
type: string | |
end_seg_16_6: | |
default: '' | |
type: string | |
end_seg_16_7: | |
default: '' | |
type: string | |
end_seg_16_8: | |
default: '' | |
type: string | |
end_seg_16_9: | |
default: '' | |
type: string | |
end_seg_17_1: | |
default: '' | |
type: string | |
end_seg_17_10: | |
default: '' | |
type: string | |
end_seg_17_2: | |
default: '' | |
type: string | |
end_seg_17_3: | |
default: '' | |
type: string | |
end_seg_17_4: | |
default: '' | |
type: string | |
end_seg_17_5: | |
default: '' | |
type: string | |
end_seg_17_6: | |
default: '' | |
type: string | |
end_seg_17_7: | |
default: '' | |
type: string | |
end_seg_17_8: | |
default: '' | |
type: string | |
end_seg_17_9: | |
default: '' | |
type: string | |
end_seg_18_1: | |
default: '' | |
type: string | |
end_seg_18_10: | |
default: '' | |
type: string | |
end_seg_18_2: | |
default: '' | |
type: string | |
end_seg_18_3: | |
default: '' | |
type: string | |
end_seg_18_4: | |
default: '' | |
type: string | |
end_seg_18_5: | |
default: '' | |
type: string | |
end_seg_18_6: | |
default: '' | |
type: string | |
end_seg_18_7: | |
default: '' | |
type: string | |
end_seg_18_8: | |
default: '' | |
type: string | |
end_seg_18_9: | |
default: '' | |
type: string | |
end_seg_19_1: | |
default: '' | |
type: string | |
end_seg_19_10: | |
default: '' | |
type: string | |
end_seg_19_2: | |
default: '' | |
type: string | |
end_seg_19_3: | |
default: '' | |
type: string | |
end_seg_19_4: | |
default: '' | |
type: string | |
end_seg_19_5: | |
default: '' | |
type: string | |
end_seg_19_6: | |
default: '' | |
type: string | |
end_seg_19_7: | |
default: '' | |
type: string | |
end_seg_19_8: | |
default: '' | |
type: string | |
end_seg_19_9: | |
default: '' | |
type: string | |
end_seg_1_1: | |
default: '' | |
type: string | |
end_seg_1_10: | |
default: '' | |
type: string | |
end_seg_1_2: | |
default: '' | |
type: string | |
end_seg_1_3: | |
default: '' | |
type: string | |
end_seg_1_4: | |
default: '' | |
type: string | |
end_seg_1_5: | |
default: '' | |
type: string | |
end_seg_1_6: | |
default: '' | |
type: string | |
end_seg_1_7: | |
default: '' | |
type: string | |
end_seg_1_8: | |
default: '' | |
type: string | |
end_seg_1_9: | |
default: '' | |
type: string | |
end_seg_2: | |
default: '' | |
type: string | |
end_seg_20_1: | |
default: '' | |
type: string | |
end_seg_20_10: | |
default: '' | |
type: string | |
end_seg_20_2: | |
default: '' | |
type: string | |
end_seg_20_3: | |
default: '' | |
type: string | |
end_seg_20_4: | |
default: '' | |
type: string | |
end_seg_20_5: | |
default: '' | |
type: string | |
end_seg_20_6: | |
default: '' | |
type: string | |
end_seg_20_7: | |
default: '' | |
type: string | |
end_seg_20_8: | |
default: '' | |
type: string | |
end_seg_20_9: | |
default: '' | |
type: string | |
end_seg_2_1: | |
default: '' | |
type: string | |
end_seg_2_10: | |
default: '' | |
type: string | |
end_seg_2_2: | |
default: '' | |
type: string | |
end_seg_2_3: | |
default: '' | |
type: string | |
end_seg_2_4: | |
default: '' | |
type: string | |
end_seg_2_5: | |
default: '' | |
type: string | |
end_seg_2_6: | |
default: '' | |
type: string | |
end_seg_2_7: | |
default: '' | |
type: string | |
end_seg_2_8: | |
default: '' | |
type: string | |
end_seg_2_9: | |
default: '' | |
type: string | |
end_seg_3: | |
default: '' | |
type: string | |
end_seg_3_1: | |
default: '' | |
type: string | |
end_seg_3_10: | |
default: '' | |
type: string | |
end_seg_3_2: | |
default: '' | |
type: string | |
end_seg_3_3: | |
default: '' | |
type: string | |
end_seg_3_4: | |
default: '' | |
type: string | |
end_seg_3_5: | |
default: '' | |
type: string | |
end_seg_3_6: | |
default: '' | |
type: string | |
end_seg_3_7: | |
default: '' | |
type: string | |
end_seg_3_8: | |
default: '' | |
type: string | |
end_seg_3_9: | |
default: '' | |
type: string | |
end_seg_4: | |
default: '' | |
type: string | |
end_seg_4_1: | |
default: '' | |
type: string | |
end_seg_4_10: | |
default: '' | |
type: string | |
end_seg_4_2: | |
default: '' | |
type: string | |
end_seg_4_3: | |
default: '' | |
type: string | |
end_seg_4_4: | |
default: '' | |
type: string | |
end_seg_4_5: | |
default: '' | |
type: string | |
end_seg_4_6: | |
default: '' | |
type: string | |
end_seg_4_7: | |
default: '' | |
type: string | |
end_seg_4_8: | |
default: '' | |
type: string | |
end_seg_4_9: | |
default: '' | |
type: string | |
end_seg_5: | |
default: '' | |
type: string | |
end_seg_5_1: | |
default: '' | |
type: string | |
end_seg_5_10: | |
default: '' | |
type: string | |
end_seg_5_2: | |
default: '' | |
type: string | |
end_seg_5_3: | |
default: '' | |
type: string | |
end_seg_5_4: | |
default: '' | |
type: string | |
end_seg_5_5: | |
default: '' | |
type: string | |
end_seg_5_6: | |
default: '' | |
type: string | |
end_seg_5_7: | |
default: '' | |
type: string | |
end_seg_5_8: | |
default: '' | |
type: string | |
end_seg_5_9: | |
default: '' | |
type: string | |
end_seg_6: | |
default: '' | |
type: string | |
end_seg_7: | |
default: '' | |
type: string | |
end_seg_7_1: | |
default: '' | |
type: string | |
end_seg_7_10: | |
default: '' | |
type: string | |
end_seg_7_2: | |
default: '' | |
type: string | |
end_seg_7_3: | |
default: '' | |
type: string | |
end_seg_7_4: | |
default: '' | |
type: string | |
end_seg_7_5: | |
default: '' | |
type: string | |
end_seg_7_6: | |
default: '' | |
type: string | |
end_seg_7_7: | |
default: '' | |
type: string | |
end_seg_7_8: | |
default: '' | |
type: string | |
end_seg_7_9: | |
default: '' | |
type: string | |
end_seg_8: | |
default: '' | |
type: string | |
end_seg_8_1: | |
default: '' | |
type: string | |
end_seg_8_10: | |
default: '' | |
type: string | |
end_seg_8_2: | |
default: '' | |
type: string | |
end_seg_8_3: | |
default: '' | |
type: string | |
end_seg_8_4: | |
default: '' | |
type: string | |
end_seg_8_5: | |
default: '' | |
type: string | |
end_seg_8_6: | |
default: '' | |
type: string | |
end_seg_8_7: | |
default: '' | |
type: string | |
end_seg_8_8: | |
default: '' | |
type: string | |
end_seg_8_9: | |
default: '' | |
type: string | |
end_seg_9: | |
default: '' | |
type: string | |
end_seg_9_1: | |
default: '' | |
type: string | |
end_seg_9_10: | |
default: '' | |
type: string | |
end_seg_9_2: | |
default: '' | |
type: string | |
end_seg_9_3: | |
default: '' | |
type: string | |
end_seg_9_4: | |
default: '' | |
type: string | |
end_seg_9_5: | |
default: '' | |
type: string | |
end_seg_9_6: | |
default: '' | |
type: string | |
end_seg_9_7: | |
default: '' | |
type: string | |
end_seg_9_8: | |
default: '' | |
type: string | |
end_seg_9_9: | |
default: '' | |
type: string | |
epsilon: | |
default: 1.0 | |
type: number | |
error_dih: | |
default: 10 | |
type: number | |
fix_origin_1: | |
default: false | |
description: TODO | |
type: boolean | |
fix_origin_10: | |
default: false | |
description: TODO | |
type: boolean | |
fix_origin_11: | |
default: false | |
description: TODO | |
type: boolean | |
fix_origin_12: | |
default: false | |
description: TODO | |
type: boolean | |
fix_origin_13: | |
default: false | |
description: TODO | |
type: boolean | |
fix_origin_14: | |
default: false | |
description: TODO | |
type: boolean | |
fix_origin_15: | |
default: false | |
description: TODO | |
type: boolean | |
fix_origin_16: | |
default: false | |
description: TODO | |
type: boolean | |
fix_origin_17: | |
default: false | |
description: TODO | |
type: boolean | |
fix_origin_18: | |
default: false | |
description: TODO | |
type: boolean | |
fix_origin_19: | |
default: false | |
description: TODO | |
type: boolean | |
fix_origin_2: | |
default: false | |
description: TODO | |
type: boolean | |
fix_origin_20: | |
default: false | |
description: TODO | |
type: boolean | |
fix_origin_3: | |
default: false | |
description: TODO | |
type: boolean | |
fix_origin_4: | |
default: false | |
description: TODO | |
type: boolean | |
fix_origin_5: | |
default: false | |
description: TODO | |
type: boolean | |
fix_origin_6: | |
default: false | |
description: TODO | |
type: boolean | |
fix_origin_7: | |
default: false | |
description: TODO | |
type: boolean | |
fix_origin_8: | |
default: false | |
description: TODO | |
type: boolean | |
fix_origin_9: | |
default: false | |
description: TODO | |
type: boolean | |
hbond_fname: | |
default: '' | |
type: string | |
hbond_scale: | |
default: 50 | |
type: number | |
hbonds_on: | |
default: false | |
description: TODO | |
type: boolean | |
iniseed: | |
default: 917 | |
type: number | |
int_10_1: | |
default: N.A. | |
type: string | |
int_10_10: | |
default: 1.0 | |
type: number | |
int_10_11: | |
default: 1.0 | |
type: number | |
int_10_12: | |
default: 1.0 | |
type: number | |
int_10_13: | |
default: 1.0 | |
type: number | |
int_10_14: | |
default: 1.0 | |
type: number | |
int_10_15: | |
default: 1.0 | |
type: number | |
int_10_16: | |
default: 1.0 | |
type: number | |
int_10_17: | |
default: 1.0 | |
type: number | |
int_10_18: | |
default: 1.0 | |
type: number | |
int_10_19: | |
default: 1.0 | |
type: number | |
int_10_2: | |
default: N.A. | |
type: string | |
int_10_20: | |
default: 1.0 | |
type: number | |
int_10_3: | |
default: N.A. | |
type: string | |
int_10_4: | |
default: N.A. | |
type: string | |
int_10_5: | |
default: N.A. | |
type: string | |
int_10_6: | |
default: N.A. | |
type: string | |
int_10_7: | |
default: N.A. | |
type: string | |
int_10_8: | |
default: N.A. | |
type: string | |
int_10_9: | |
default: N.A. | |
type: string | |
int_11_1: | |
default: N.A. | |
type: string | |
int_11_10: | |
default: N.A. | |
type: string | |
int_11_11: | |
default: 1.0 | |
type: number | |
int_11_12: | |
default: 1.0 | |
type: number | |
int_11_13: | |
default: 1.0 | |
type: number | |
int_11_14: | |
default: 1.0 | |
type: number | |
int_11_15: | |
default: 1.0 | |
type: number | |
int_11_16: | |
default: 1.0 | |
type: number | |
int_11_17: | |
default: 1.0 | |
type: number | |
int_11_18: | |
default: 1.0 | |
type: number | |
int_11_19: | |
default: 1.0 | |
type: number | |
int_11_2: | |
default: N.A. | |
type: string | |
int_11_20: | |
default: 1.0 | |
type: number | |
int_11_3: | |
default: N.A. | |
type: string | |
int_11_4: | |
default: N.A. | |
type: string | |
int_11_5: | |
default: N.A. | |
type: string | |
int_11_6: | |
default: N.A. | |
type: string | |
int_11_7: | |
default: N.A. | |
type: string | |
int_11_8: | |
default: N.A. | |
type: string | |
int_11_9: | |
default: N.A. | |
type: string | |
int_12_1: | |
default: N.A. | |
type: string | |
int_12_10: | |
default: N.A. | |
type: string | |
int_12_11: | |
default: N.A. | |
type: string | |
int_12_12: | |
default: 1.0 | |
type: number | |
int_12_13: | |
default: 1.0 | |
type: number | |
int_12_14: | |
default: 1.0 | |
type: number | |
int_12_15: | |
default: 1.0 | |
type: number | |
int_12_16: | |
default: 1.0 | |
type: number | |
int_12_17: | |
default: 1.0 | |
type: number | |
int_12_18: | |
default: 1.0 | |
type: number | |
int_12_19: | |
default: 1.0 | |
type: number | |
int_12_2: | |
default: N.A. | |
type: string | |
int_12_20: | |
default: 1.0 | |
type: number | |
int_12_3: | |
default: N.A. | |
type: string | |
int_12_4: | |
default: N.A. | |
type: string | |
int_12_5: | |
default: N.A. | |
type: string | |
int_12_6: | |
default: N.A. | |
type: string | |
int_12_7: | |
default: N.A. | |
type: string | |
int_12_8: | |
default: N.A. | |
type: string | |
int_12_9: | |
default: N.A. | |
type: string | |
int_13_1: | |
default: N.A. | |
type: string | |
int_13_10: | |
default: N.A. | |
type: string | |
int_13_11: | |
default: N.A. | |
type: string | |
int_13_12: | |
default: N.A. | |
type: string | |
int_13_13: | |
default: 1.0 | |
type: number | |
int_13_14: | |
default: 1.0 | |
type: number | |
int_13_15: | |
default: 1.0 | |
type: number | |
int_13_16: | |
default: 1.0 | |
type: number | |
int_13_17: | |
default: 1.0 | |
type: number | |
int_13_18: | |
default: 1.0 | |
type: number | |
int_13_19: | |
default: 1.0 | |
type: number | |
int_13_2: | |
default: N.A. | |
type: string | |
int_13_20: | |
default: 1.0 | |
type: number | |
int_13_3: | |
default: N.A. | |
type: string | |
int_13_4: | |
default: N.A. | |
type: string | |
int_13_5: | |
default: N.A. | |
type: string | |
int_13_6: | |
default: N.A. | |
type: string | |
int_13_7: | |
default: N.A. | |
type: string | |
int_13_8: | |
default: N.A. | |
type: string | |
int_13_9: | |
default: N.A. | |
type: string | |
int_14_1: | |
default: N.A. | |
type: string | |
int_14_10: | |
default: N.A. | |
type: string | |
int_14_11: | |
default: N.A. | |
type: string | |
int_14_12: | |
default: N.A. | |
type: string | |
int_14_13: | |
default: N.A. | |
type: string | |
int_14_14: | |
default: 1.0 | |
type: number | |
int_14_15: | |
default: 1.0 | |
type: number | |
int_14_16: | |
default: 1.0 | |
type: number | |
int_14_17: | |
default: 1.0 | |
type: number | |
int_14_18: | |
default: 1.0 | |
type: number | |
int_14_19: | |
default: 1.0 | |
type: number | |
int_14_2: | |
default: N.A. | |
type: string | |
int_14_20: | |
default: 1.0 | |
type: number | |
int_14_3: | |
default: N.A. | |
type: string | |
int_14_4: | |
default: N.A. | |
type: string | |
int_14_5: | |
default: N.A. | |
type: string | |
int_14_6: | |
default: N.A. | |
type: string | |
int_14_7: | |
default: N.A. | |
type: string | |
int_14_8: | |
default: N.A. | |
type: string | |
int_14_9: | |
default: N.A. | |
type: string | |
int_15_10: | |
default: N.A. | |
type: string | |
int_15_11: | |
default: N.A. | |
type: string | |
int_15_12: | |
default: N.A. | |
type: string | |
int_15_13: | |
default: N.A. | |
type: string | |
int_15_14: | |
default: N.A. | |
type: string | |
int_15_15: | |
default: 1.0 | |
type: number | |
int_15_16: | |
default: 1.0 | |
type: number | |
int_15_17: | |
default: 1.0 | |
type: number | |
int_15_18: | |
default: 1.0 | |
type: number | |
int_15_19: | |
default: 1.0 | |
type: number | |
int_15_2: | |
default: N.A. | |
type: string | |
int_15_20: | |
default: 1.0 | |
type: number | |
int_15_3: | |
default: N.A. | |
type: string | |
int_15_4: | |
default: N.A. | |
type: string | |
int_15_5: | |
default: N.A. | |
type: string | |
int_15_6: | |
default: N.A. | |
type: string | |
int_15_7: | |
default: N.A. | |
type: string | |
int_15_8: | |
default: N.A. | |
type: string | |
int_15_9: | |
default: N.A. | |
type: string | |
int_16_1: | |
default: N.A. | |
type: string | |
int_16_10: | |
default: N.A. | |
type: string | |
int_16_11: | |
default: N.A. | |
type: string | |
int_16_12: | |
default: N.A. | |
type: string | |
int_16_13: | |
default: N.A. | |
type: string | |
int_16_14: | |
default: N.A. | |
type: string | |
int_16_15: | |
default: N.A. | |
type: string | |
int_16_16: | |
default: 1.0 | |
type: number | |
int_16_17: | |
default: 1.0 | |
type: number | |
int_16_18: | |
default: 1.0 | |
type: number | |
int_16_19: | |
default: 1.0 | |
type: number | |
int_16_2: | |
default: N.A. | |
type: string | |
int_16_20: | |
default: 1.0 | |
type: number | |
int_16_3: | |
default: N.A. | |
type: string | |
int_16_4: | |
default: N.A. | |
type: string | |
int_16_5: | |
default: N.A. | |
type: string | |
int_16_6: | |
default: N.A. | |
type: string | |
int_16_7: | |
default: N.A. | |
type: string | |
int_16_8: | |
default: N.A. | |
type: string | |
int_16_9: | |
default: N.A. | |
type: string | |
int_17_1: | |
default: N.A. | |
type: string | |
int_17_10: | |
default: N.A. | |
type: string | |
int_17_11: | |
default: N.A. | |
type: string | |
int_17_12: | |
default: N.A. | |
type: string | |
int_17_13: | |
default: N.A. | |
type: string | |
int_17_14: | |
default: N.A. | |
type: string | |
int_17_15: | |
default: N.A. | |
type: string | |
int_17_16: | |
default: N.A. | |
type: string | |
int_17_17: | |
default: 1.0 | |
type: number | |
int_17_18: | |
default: 1.0 | |
type: number | |
int_17_19: | |
default: 1.0 | |
type: number | |
int_17_2: | |
default: N.A. | |
type: string | |
int_17_20: | |
default: 1.0 | |
type: number | |
int_17_3: | |
default: N.A. | |
type: string | |
int_17_4: | |
default: N.A. | |
type: string | |
int_17_5: | |
default: N.A. | |
type: string | |
int_17_6: | |
default: N.A. | |
type: string | |
int_17_7: | |
default: N.A. | |
type: string | |
int_17_8: | |
default: N.A. | |
type: string | |
int_17_9: | |
default: N.A. | |
type: string | |
int_18_1: | |
default: N.A. | |
type: string | |
int_18_10: | |
default: N.A. | |
type: string | |
int_18_11: | |
default: N.A. | |
type: string | |
int_18_12: | |
default: N.A. | |
type: string | |
int_18_13: | |
default: N.A. | |
type: string | |
int_18_14: | |
default: N.A. | |
type: string | |
int_18_15: | |
default: N.A. | |
type: string | |
int_18_16: | |
default: N.A. | |
type: string | |
int_18_17: | |
default: N.A. | |
type: string | |
int_18_18: | |
default: 1.0 | |
type: number | |
int_18_19: | |
default: 1.0 | |
type: number | |
int_18_2: | |
default: N.A. | |
type: string | |
int_18_20: | |
default: 1.0 | |
type: number | |
int_18_3: | |
default: N.A. | |
type: string | |
int_18_4: | |
default: N.A. | |
type: string | |
int_18_5: | |
default: N.A. | |
type: string | |
int_18_6: | |
default: N.A. | |
type: string | |
int_18_7: | |
default: N.A. | |
type: string | |
int_18_8: | |
default: N.A. | |
type: string | |
int_18_9: | |
default: N.A. | |
type: string | |
int_19_1: | |
default: N.A. | |
type: string | |
int_19_10: | |
default: N.A. | |
type: string | |
int_19_11: | |
default: N.A. | |
type: string | |
int_19_12: | |
default: N.A. | |
type: string | |
int_19_13: | |
default: N.A. | |
type: string | |
int_19_14: | |
default: N.A. | |
type: string | |
int_19_15: | |
default: N.A. | |
type: string | |
int_19_16: | |
default: N.A. | |
type: string | |
int_19_17: | |
default: N.A. | |
type: string | |
int_19_18: | |
default: N.A. | |
type: string | |
int_19_19: | |
default: 1.0 | |
type: number | |
int_19_2: | |
default: N.A. | |
type: string | |
int_19_20: | |
default: 1.0 | |
type: number | |
int_19_3: | |
default: N.A. | |
type: string | |
int_19_4: | |
default: N.A. | |
type: string | |
int_19_5: | |
default: N.A. | |
type: string | |
int_19_6: | |
default: N.A. | |
type: string | |
int_19_7: | |
default: N.A. | |
type: string | |
int_19_8: | |
default: N.A. | |
type: string | |
int_19_9: | |
default: N.A. | |
type: string | |
int_1_1: | |
default: 1.0 | |
type: number | |
int_1_10: | |
default: 1.0 | |
type: number | |
int_1_11: | |
default: 1.0 | |
type: number | |
int_1_12: | |
default: 1.0 | |
type: number | |
int_1_13: | |
default: 1.0 | |
type: number | |
int_1_14: | |
default: 1.0 | |
type: number | |
int_1_15: | |
default: 1.0 | |
type: number | |
int_1_16: | |
default: 1.0 | |
type: number | |
int_1_17: | |
default: 1.0 | |
type: number | |
int_1_18: | |
default: 1.0 | |
type: number | |
int_1_19: | |
default: 1.0 | |
type: number | |
int_1_2: | |
default: 1.0 | |
type: number | |
int_1_20: | |
default: 1.0 | |
type: number | |
int_1_3: | |
default: 1.0 | |
type: number | |
int_1_4: | |
default: 1.0 | |
type: number | |
int_1_5: | |
default: 1.0 | |
type: number | |
int_1_6: | |
default: 1.0 | |
type: number | |
int_1_7: | |
default: 1.0 | |
type: number | |
int_1_8: | |
default: 1.0 | |
type: number | |
int_1_9: | |
default: 1.0 | |
type: number | |
int_20_1: | |
default: N.A. | |
type: string | |
int_20_10: | |
default: N.A. | |
type: string | |
int_20_11: | |
default: N.A. | |
type: string | |
int_20_12: | |
default: N.A. | |
type: string | |
int_20_13: | |
default: N.A. | |
type: string | |
int_20_14: | |
default: N.A. | |
type: string | |
int_20_15: | |
default: N.A. | |
type: string | |
int_20_16: | |
default: N.A. | |
type: string | |
int_20_17: | |
default: N.A. | |
type: string | |
int_20_18: | |
default: N.A. | |
type: string | |
int_20_19: | |
default: N.A. | |
type: string | |
int_20_2: | |
default: N.A. | |
type: string | |
int_20_20: | |
default: 1.0 | |
type: number | |
int_20_3: | |
default: N.A. | |
type: string | |
int_20_4: | |
default: N.A. | |
type: string | |
int_20_5: | |
default: N.A. | |
type: string | |
int_20_6: | |
default: N.A. | |
type: string | |
int_20_7: | |
default: N.A. | |
type: string | |
int_20_8: | |
default: N.A. | |
type: string | |
int_20_9: | |
default: N.A. | |
type: string | |
int_2_1: | |
default: N.A. | |
type: string | |
int_2_10: | |
default: 1.0 | |
type: number | |
int_2_11: | |
default: 1.0 | |
type: number | |
int_2_12: | |
default: 1.0 | |
type: number | |
int_2_13: | |
default: 1.0 | |
type: number | |
int_2_14: | |
default: 1.0 | |
type: number | |
int_2_15: | |
default: 1.0 | |
type: number | |
int_2_16: | |
default: 1.0 | |
type: number | |
int_2_17: | |
default: 1.0 | |
type: number | |
int_2_18: | |
default: 1.0 | |
type: number | |
int_2_19: | |
default: 1.0 | |
type: number | |
int_2_2: | |
default: 1.0 | |
type: number | |
int_2_20: | |
default: 1.0 | |
type: number | |
int_2_3: | |
default: 1.0 | |
type: number | |
int_2_4: | |
default: 1.0 | |
type: number | |
int_2_5: | |
default: 1.0 | |
type: number | |
int_2_6: | |
default: 1.0 | |
type: number | |
int_2_7: | |
default: 1.0 | |
type: number | |
int_2_8: | |
default: 1.0 | |
type: number | |
int_2_9: | |
default: 1.0 | |
type: number | |
int_3_1: | |
default: N.A. | |
type: string | |
int_3_10: | |
default: 1.0 | |
type: number | |
int_3_11: | |
default: 1.0 | |
type: number | |
int_3_12: | |
default: 1.0 | |
type: number | |
int_3_13: | |
default: 1.0 | |
type: number | |
int_3_14: | |
default: 1.0 | |
type: number | |
int_3_15: | |
default: 1.0 | |
type: number | |
int_3_16: | |
default: 1.0 | |
type: number | |
int_3_17: | |
default: 1.0 | |
type: number | |
int_3_18: | |
default: 1.0 | |
type: number | |
int_3_19: | |
default: 1.0 | |
type: number | |
int_3_2: | |
default: N.A. | |
type: string | |
int_3_20: | |
default: 1.0 | |
type: number | |
int_3_3: | |
default: 1.0 | |
type: number | |
int_3_4: | |
default: 1.0 | |
type: number | |
int_3_5: | |
default: 1.0 | |
type: number | |
int_3_6: | |
default: 1.0 | |
type: number | |
int_3_7: | |
default: 1.0 | |
type: number | |
int_3_8: | |
default: 1.0 | |
type: number | |
int_3_9: | |
default: 1.0 | |
type: number | |
int_4_1: | |
default: N.A. | |
type: string | |
int_4_10: | |
default: 1.0 | |
type: number | |
int_4_11: | |
default: 1.0 | |
type: number | |
int_4_12: | |
default: 1.0 | |
type: number | |
int_4_13: | |
default: 1.0 | |
type: number | |
int_4_14: | |
default: 1.0 | |
type: number | |
int_4_15: | |
default: 1.0 | |
type: number | |
int_4_16: | |
default: 1.0 | |
type: number | |
int_4_17: | |
default: 1.0 | |
type: number | |
int_4_18: | |
default: 1.0 | |
type: number | |
int_4_19: | |
default: 1.0 | |
type: number | |
int_4_2: | |
default: N.A. | |
type: string | |
int_4_20: | |
default: 1.0 | |
type: number | |
int_4_3: | |
default: N.A. | |
type: string | |
int_4_4: | |
default: 1.0 | |
type: number | |
int_4_5: | |
default: 1.0 | |
type: number | |
int_4_6: | |
default: 1.0 | |
type: number | |
int_4_7: | |
default: 1.0 | |
type: number | |
int_4_8: | |
default: 1.0 | |
type: number | |
int_4_9: | |
default: 1.0 | |
type: number | |
int_5_1: | |
default: N.A. | |
type: string | |
int_5_10: | |
default: 1.0 | |
type: number | |
int_5_11: | |
default: 1.0 | |
type: number | |
int_5_12: | |
default: 1.0 | |
type: number | |
int_5_13: | |
default: 1.0 | |
type: number | |
int_5_14: | |
default: 1.0 | |
type: number | |
int_5_15: | |
default: 1.0 | |
type: number | |
int_5_16: | |
default: 1.0 | |
type: number | |
int_5_17: | |
default: 1.0 | |
type: number | |
int_5_18: | |
default: 1.0 | |
type: number | |
int_5_19: | |
default: 1.0 | |
type: number | |
int_5_2: | |
default: N.A. | |
type: string | |
int_5_20: | |
default: 1.0 | |
type: number | |
int_5_3: | |
default: N.A. | |
type: string | |
int_5_4: | |
default: N.A. | |
type: string | |
int_5_5: | |
default: 1.0 | |
type: number | |
int_5_6: | |
default: 1.0 | |
type: number | |
int_5_7: | |
default: 1.0 | |
type: number | |
int_5_8: | |
default: 1.0 | |
type: number | |
int_5_9: | |
default: 1.0 | |
type: number | |
int_6_1: | |
default: N.A. | |
type: string | |
int_6_10: | |
default: 1.0 | |
type: number | |
int_6_11: | |
default: 1.0 | |
type: number | |
int_6_12: | |
default: 1.0 | |
type: number | |
int_6_13: | |
default: 1.0 | |
type: number | |
int_6_14: | |
default: 1.0 | |
type: number | |
int_6_15: | |
default: 1.0 | |
type: number | |
int_6_16: | |
default: 1.0 | |
type: number | |
int_6_17: | |
default: 1.0 | |
type: number | |
int_6_18: | |
default: 1.0 | |
type: number | |
int_6_19: | |
default: 1.0 | |
type: number | |
int_6_2: | |
default: N.A. | |
type: string | |
int_6_20: | |
default: 1.0 | |
type: number | |
int_6_3: | |
default: N.A. | |
type: string | |
int_6_4: | |
default: N.A. | |
type: string | |
int_6_5: | |
default: N.A. | |
type: string | |
int_6_6: | |
default: 1.0 | |
type: number | |
int_6_7: | |
default: 1.0 | |
type: number | |
int_6_8: | |
default: 1.0 | |
type: number | |
int_6_9: | |
default: 1.0 | |
type: number | |
int_7_1: | |
default: N.A. | |
type: string | |
int_7_10: | |
default: 1.0 | |
type: number | |
int_7_11: | |
default: 1.0 | |
type: number | |
int_7_12: | |
default: 1.0 | |
type: number | |
int_7_13: | |
default: 1.0 | |
type: number | |
int_7_14: | |
default: 1.0 | |
type: number | |
int_7_15: | |
default: 1.0 | |
type: number | |
int_7_16: | |
default: 1.0 | |
type: number | |
int_7_17: | |
default: 1.0 | |
type: number | |
int_7_18: | |
default: 1.0 | |
type: number | |
int_7_19: | |
default: 1.0 | |
type: number | |
int_7_2: | |
default: N.A. | |
type: string | |
int_7_20: | |
default: 1.0 | |
type: number | |
int_7_3: | |
default: N.A. | |
type: string | |
int_7_4: | |
default: N.A. | |
type: string | |
int_7_5: | |
default: N.A. | |
type: string | |
int_7_6: | |
default: N.A. | |
type: string | |
int_7_7: | |
default: 1.0 | |
type: number | |
int_7_8: | |
default: 1.0 | |
type: number | |
int_7_9: | |
default: 1.0 | |
type: number | |
int_8_1: | |
default: N.A. | |
type: string | |
int_8_10: | |
default: 1.0 | |
type: number | |
int_8_11: | |
default: 1.0 | |
type: number | |
int_8_12: | |
default: 1.0 | |
type: number | |
int_8_13: | |
default: 1.0 | |
type: number | |
int_8_14: | |
default: 1.0 | |
type: number | |
int_8_15: | |
default: 1.0 | |
type: number | |
int_8_16: | |
default: 1.0 | |
type: number | |
int_8_17: | |
default: 1.0 | |
type: number | |
int_8_18: | |
default: 1.0 | |
type: number | |
int_8_19: | |
default: 1.0 | |
type: number | |
int_8_2: | |
default: N.A. | |
type: string | |
int_8_20: | |
default: 1.0 | |
type: number | |
int_8_3: | |
default: N.A. | |
type: string | |
int_8_4: | |
default: N.A. | |
type: string | |
int_8_5: | |
default: N.A. | |
type: string | |
int_8_6: | |
default: N.A. | |
type: string | |
int_8_7: | |
default: N.A. | |
type: string | |
int_8_8: | |
default: 1.0 | |
type: number | |
int_8_9: | |
default: 1.0 | |
type: number | |
int_9_1: | |
default: N.A. | |
type: string | |
int_9_10: | |
default: 1.0 | |
type: number | |
int_9_11: | |
default: 1.0 | |
type: number | |
int_9_12: | |
default: 1.0 | |
type: number | |
int_9_13: | |
default: 1.0 | |
type: number | |
int_9_14: | |
default: 1.0 | |
type: number | |
int_9_15: | |
default: 1.0 | |
type: number | |
int_9_16: | |
default: 1.0 | |
type: number | |
int_9_17: | |
default: 1.0 | |
type: number | |
int_9_18: | |
default: 1.0 | |
type: number | |
int_9_19: | |
default: 1.0 | |
type: number | |
int_9_2: | |
default: N.A. | |
type: string | |
int_9_20: | |
default: 1.0 | |
type: number | |
int_9_3: | |
default: N.A. | |
type: string | |
int_9_4: | |
default: N.A. | |
type: string | |
int_9_5: | |
default: N.A. | |
type: string | |
int_9_6: | |
default: N.A. | |
type: string | |
int_9_7: | |
default: N.A. | |
type: string | |
int_9_8: | |
default: N.A. | |
type: string | |
int_9_9: | |
default: 1.0 | |
type: number | |
kcont: | |
default: 1.0 | |
type: number | |
keepwater: | |
default: false | |
description: TODO | |
type: boolean | |
kncs: | |
default: 1.0 | |
type: number | |
ksurf: | |
default: 1.0 | |
type: number | |
ksym: | |
default: 10.0 | |
type: number | |
ligand_param_fname: | |
default: '' | |
type: string | |
ligand_top_fname: | |
default: '' | |
type: string | |
log_level: | |
default: verbose | |
type: string | |
ncs_end1_1: | |
default: '' | |
type: string | |
ncs_end1_2: | |
default: '' | |
type: string | |
ncs_end1_3: | |
default: '' | |
type: string | |
ncs_end1_4: | |
default: '' | |
type: string | |
ncs_end1_5: | |
default: '' | |
type: string | |
ncs_end2_1: | |
default: '' | |
type: string | |
ncs_end2_2: | |
default: '' | |
type: string | |
ncs_end2_3: | |
default: '' | |
type: string | |
ncs_end2_4: | |
default: '' | |
type: string | |
ncs_end2_5: | |
default: '' | |
type: string | |
ncs_on: | |
default: false | |
description: TODO | |
type: boolean | |
ncs_seg1_1: | |
default: '' | |
type: string | |
ncs_seg1_2: | |
default: '' | |
type: string | |
ncs_seg1_3: | |
default: '' | |
type: string | |
ncs_seg1_4: | |
default: '' | |
type: string | |
ncs_seg1_5: | |
default: '' | |
type: string | |
ncs_seg2_1: | |
default: '' | |
type: string | |
ncs_seg2_2: | |
default: '' | |
type: string | |
ncs_seg2_3: | |
default: '' | |
type: string | |
ncs_seg2_4: | |
default: '' | |
type: string | |
ncs_seg2_5: | |
default: '' | |
type: string | |
ncs_sta1_1: | |
default: '' | |
type: string | |
ncs_sta1_2: | |
default: '' | |
type: string | |
ncs_sta1_3: | |
default: '' | |
type: string | |
ncs_sta1_4: | |
default: '' | |
type: string | |
ncs_sta1_5: | |
default: '' | |
type: string | |
ncs_sta2_1: | |
default: '' | |
type: string | |
ncs_sta2_2: | |
default: '' | |
type: string | |
ncs_sta2_3: | |
default: '' | |
type: string | |
ncs_sta2_4: | |
default: '' | |
type: string | |
ncs_sta2_5: | |
default: '' | |
type: string | |
ncvpart: | |
default: 2 | |
type: number | |
nfle_1: | |
default: 0 | |
type: number | |
nfle_10: | |
default: 0 | |
type: number | |
nfle_11: | |
default: 0 | |
type: number | |
nfle_12: | |
default: 0 | |
type: number | |
nfle_13: | |
default: 0 | |
type: number | |
nfle_14: | |
default: 0 | |
type: number | |
nfle_15: | |
default: 0 | |
type: number | |
nfle_16: | |
default: 0 | |
type: number | |
nfle_17: | |
default: 0 | |
type: number | |
nfle_18: | |
default: 0 | |
type: number | |
nfle_19: | |
default: 0 | |
type: number | |
nfle_2: | |
default: 0 | |
type: number | |
nfle_20: | |
default: 0 | |
type: number | |
nfle_3: | |
default: 0 | |
type: number | |
nfle_4: | |
default: 0 | |
type: number | |
nfle_5: | |
default: 0 | |
type: number | |
nfle_6: | |
default: 0 | |
type: number | |
nfle_7: | |
default: 0 | |
type: number | |
nfle_8: | |
default: 0 | |
type: number | |
nfle_9: | |
default: 0 | |
type: number | |
noecv: | |
default: false | |
description: TODO | |
type: boolean | |
nseg_1: | |
default: -1 | |
type: number | |
nseg_10: | |
default: -1 | |
type: number | |
nseg_11: | |
default: -1 | |
type: number | |
nseg_12: | |
default: -1 | |
type: number | |
nseg_13: | |
default: -1 | |
type: number | |
nseg_14: | |
default: -1 | |
type: number | |
nseg_15: | |
default: -1 | |
type: number | |
nseg_16: | |
default: -1 | |
type: number | |
nseg_17: | |
default: -1 | |
type: number | |
nseg_18: | |
default: -1 | |
type: number | |
nseg_19: | |
default: -1 | |
type: number | |
nseg_2: | |
default: -1 | |
type: number | |
nseg_20: | |
default: -1 | |
type: number | |
nseg_3: | |
default: -1 | |
type: number | |
nseg_4: | |
default: -1 | |
type: number | |
nseg_5: | |
default: -1 | |
type: number | |
nseg_6: | |
default: -1 | |
type: number | |
nseg_7: | |
default: -1 | |
type: number | |
nseg_8: | |
default: -1 | |
type: number | |
nseg_9: | |
default: -1 | |
type: number | |
numc2sym: | |
default: 0 | |
type: number | |
numc3sym: | |
default: 0 | |
type: number | |
numc4sym: | |
default: 0 | |
type: number | |
numc5sym: | |
default: 0 | |
type: number | |
numc6sym: | |
default: 0 | |
type: number | |
numncs: | |
default: 0 | |
type: number | |
nums3sym: | |
default: 0 | |
type: number | |
par_nonbonded: | |
default: OPLSX | |
type: string | |
prot_segid_1: | |
default: A | |
type: string | |
prot_segid_10: | |
default: J | |
type: string | |
prot_segid_11: | |
default: K | |
type: string | |
prot_segid_12: | |
default: L | |
type: string | |
prot_segid_13: | |
default: M | |
type: string | |
prot_segid_14: | |
default: N | |
type: string | |
prot_segid_15: | |
default: O | |
type: string | |
prot_segid_16: | |
default: P | |
type: string | |
prot_segid_17: | |
default: Q | |
type: string | |
prot_segid_18: | |
default: R | |
type: string | |
prot_segid_19: | |
default: S | |
type: string | |
prot_segid_2: | |
default: B | |
type: string | |
prot_segid_20: | |
default: T | |
type: string | |
prot_segid_3: | |
default: C | |
type: string | |
prot_segid_4: | |
default: D | |
type: string | |
prot_segid_5: | |
default: E | |
type: string | |
prot_segid_6: | |
default: F | |
type: string | |
prot_segid_7: | |
default: G | |
type: string | |
prot_segid_8: | |
default: H | |
type: string | |
prot_segid_9: | |
default: I | |
type: string | |
ranair: | |
default: false | |
description: TODO | |
type: boolean | |
s3sym_end1_1: | |
default: '' | |
type: string | |
s3sym_end1_2: | |
default: '' | |
type: string | |
s3sym_end1_3: | |
default: '' | |
type: string | |
s3sym_end1_4: | |
default: '' | |
type: string | |
s3sym_end2_1: | |
default: '' | |
type: string | |
s3sym_end2_2: | |
default: '' | |
type: string | |
s3sym_end2_3: | |
default: '' | |
type: string | |
s3sym_end2_4: | |
default: '' | |
type: string | |
s3sym_end3_1: | |
default: '' | |
type: string | |
s3sym_end3_2: | |
default: '' | |
type: string | |
s3sym_end3_3: | |
default: '' | |
type: string | |
s3sym_end3_4: | |
default: '' | |
type: string | |
s3sym_seg1_1: | |
default: '' | |
type: string | |
s3sym_seg1_2: | |
default: '' | |
type: string | |
s3sym_seg1_3: | |
default: '' | |
type: string | |
s3sym_seg1_4: | |
default: '' | |
type: string | |
s3sym_seg2_1: | |
default: '' | |
type: string | |
s3sym_seg2_2: | |
default: '' | |
type: string | |
s3sym_seg2_3: | |
default: '' | |
type: string | |
s3sym_seg2_4: | |
default: '' | |
type: string | |
s3sym_seg3_1: | |
default: '' | |
type: string | |
s3sym_seg3_2: | |
default: '' | |
type: string | |
s3sym_seg3_3: | |
default: '' | |
type: string | |
s3sym_seg3_4: | |
default: '' | |
type: string | |
s3sym_sta1_1: | |
default: '' | |
type: string | |
s3sym_sta1_2: | |
default: '' | |
type: string | |
s3sym_sta1_3: | |
default: '' | |
type: string | |
s3sym_sta1_4: | |
default: '' | |
type: string | |
s3sym_sta2_1: | |
default: '' | |
type: string | |
s3sym_sta2_2: | |
default: '' | |
type: string | |
s3sym_sta2_3: | |
default: '' | |
type: string | |
s3sym_sta2_4: | |
default: '' | |
type: string | |
s3sym_sta3_1: | |
default: '' | |
type: string | |
s3sym_sta3_2: | |
default: '' | |
type: string | |
s3sym_sta3_3: | |
default: '' | |
type: string | |
s3sym_sta3_4: | |
default: '' | |
type: string | |
sampling_factor: | |
default: 1 | |
type: number | |
shape_1: | |
default: false | |
description: TODO | |
type: boolean | |
shape_10: | |
default: false | |
description: TODO | |
type: boolean | |
shape_11: | |
default: false | |
description: TODO | |
type: boolean | |
shape_12: | |
default: false | |
description: TODO | |
type: boolean | |
shape_13: | |
default: false | |
description: TODO | |
type: boolean | |
shape_14: | |
default: false | |
description: TODO | |
type: boolean | |
shape_15: | |
default: false | |
description: TODO | |
type: boolean | |
shape_16: | |
default: false | |
description: TODO | |
type: boolean | |
shape_17: | |
default: false | |
description: TODO | |
type: boolean | |
shape_18: | |
default: false | |
description: TODO | |
type: boolean | |
shape_19: | |
default: false | |
description: TODO | |
type: boolean | |
shape_2: | |
default: false | |
description: TODO | |
type: boolean | |
shape_20: | |
default: false | |
description: TODO | |
type: boolean | |
shape_3: | |
default: false | |
description: TODO | |
type: boolean | |
shape_4: | |
default: false | |
description: TODO | |
type: boolean | |
shape_5: | |
default: false | |
description: TODO | |
type: boolean | |
shape_6: | |
default: false | |
description: TODO | |
type: boolean | |
shape_7: | |
default: false | |
description: TODO | |
type: boolean | |
shape_8: | |
default: false | |
description: TODO | |
type: boolean | |
shape_9: | |
default: false | |
description: TODO | |
type: boolean | |
solvent: | |
default: water | |
type: string | |
ssdihed: | |
default: none | |
type: string | |
start_fle_10_1: | |
default: '' | |
type: string | |
start_fle_10_2: | |
default: '' | |
type: string | |
start_fle_10_3: | |
default: '' | |
type: string | |
start_fle_10_4: | |
default: '' | |
type: string | |
start_fle_10_5: | |
default: '' | |
type: string | |
start_fle_11_1: | |
default: '' | |
type: string | |
start_fle_11_2: | |
default: '' | |
type: string | |
start_fle_11_3: | |
default: '' | |
type: string | |
start_fle_11_4: | |
default: '' | |
type: string | |
start_fle_11_5: | |
default: '' | |
type: string | |
start_fle_12_1: | |
default: '' | |
type: string | |
start_fle_12_2: | |
default: '' | |
type: string | |
start_fle_12_3: | |
default: '' | |
type: string | |
start_fle_12_4: | |
default: '' | |
type: string | |
start_fle_12_5: | |
default: '' | |
type: string | |
start_fle_13_1: | |
default: '' | |
type: string | |
start_fle_13_2: | |
default: '' | |
type: string | |
start_fle_13_3: | |
default: '' | |
type: string | |
start_fle_13_4: | |
default: '' | |
type: string | |
start_fle_13_5: | |
default: '' | |
type: string | |
start_fle_14_1: | |
default: '' | |
type: string | |
start_fle_14_2: | |
default: '' | |
type: string | |
start_fle_14_3: | |
default: '' | |
type: string | |
start_fle_14_4: | |
default: '' | |
type: string | |
start_fle_14_5: | |
default: '' | |
type: string | |
start_fle_15_1: | |
default: '' | |
type: string | |
start_fle_15_2: | |
default: '' | |
type: string | |
start_fle_15_3: | |
default: '' | |
type: string | |
start_fle_15_4: | |
default: '' | |
type: string | |
start_fle_15_5: | |
default: '' | |
type: string | |
start_fle_16_1: | |
default: '' | |
type: string | |
start_fle_16_2: | |
default: '' | |
type: string | |
start_fle_16_3: | |
default: '' | |
type: string | |
start_fle_16_4: | |
default: '' | |
type: string | |
start_fle_16_5: | |
default: '' | |
type: string | |
start_fle_17_1: | |
default: '' | |
type: string | |
start_fle_17_2: | |
default: '' | |
type: string | |
start_fle_17_3: | |
default: '' | |
type: string | |
start_fle_17_4: | |
default: '' | |
type: string | |
start_fle_17_5: | |
default: '' | |
type: string | |
start_fle_18_1: | |
default: '' | |
type: string | |
start_fle_18_2: | |
default: '' | |
type: string | |
start_fle_18_3: | |
default: '' | |
type: string | |
start_fle_18_4: | |
default: '' | |
type: string | |
start_fle_18_5: | |
default: '' | |
type: string | |
start_fle_19_1: | |
default: '' | |
type: string | |
start_fle_19_2: | |
default: '' | |
type: string | |
start_fle_19_3: | |
default: '' | |
type: string | |
start_fle_19_4: | |
default: '' | |
type: string | |
start_fle_19_5: | |
default: '' | |
type: string | |
start_fle_1_1: | |
default: '' | |
type: string | |
start_fle_1_2: | |
default: '' | |
type: string | |
start_fle_1_3: | |
default: '' | |
type: string | |
start_fle_1_4: | |
default: '' | |
type: string | |
start_fle_1_5: | |
default: '' | |
type: string | |
start_fle_20_1: | |
default: '' | |
type: string | |
start_fle_20_2: | |
default: '' | |
type: string | |
start_fle_20_3: | |
default: '' | |
type: string | |
start_fle_20_4: | |
default: '' | |
type: string | |
start_fle_20_5: | |
default: '' | |
type: string | |
start_fle_2_1: | |
default: '' | |
type: string | |
start_fle_2_2: | |
default: '' | |
type: string | |
start_fle_2_3: | |
default: '' | |
type: string | |
start_fle_2_4: | |
default: '' | |
type: string | |
start_fle_2_5: | |
default: '' | |
type: string | |
start_fle_3_1: | |
default: '' | |
type: string | |
start_fle_3_2: | |
default: '' | |
type: string | |
start_fle_3_3: | |
default: '' | |
type: string | |
start_fle_3_4: | |
default: '' | |
type: string | |
start_fle_3_5: | |
default: '' | |
type: string | |
start_fle_4_1: | |
default: '' | |
type: string | |
start_fle_4_2: | |
default: '' | |
type: string | |
start_fle_4_3: | |
default: '' | |
type: string | |
start_fle_4_4: | |
default: '' | |
type: string | |
start_fle_4_5: | |
default: '' | |
type: string | |
start_fle_5_1: | |
default: '' | |
type: string | |
start_fle_5_2: | |
default: '' | |
type: string | |
start_fle_5_3: | |
default: '' | |
type: string | |
start_fle_5_4: | |
default: '' | |
type: string | |
start_fle_5_5: | |
default: '' | |
type: string | |
start_fle_6_1: | |
default: '' | |
type: string | |
start_fle_6_2: | |
default: '' | |
type: string | |
start_fle_6_3: | |
default: '' | |
type: string | |
start_fle_6_4: | |
default: '' | |
type: string | |
start_fle_6_5: | |
default: '' | |
type: string | |
start_fle_7_1: | |
default: '' | |
type: string | |
start_fle_7_2: | |
default: '' | |
type: string | |
start_fle_7_3: | |
default: '' | |
type: string | |
start_fle_7_4: | |
default: '' | |
type: string | |
start_fle_7_5: | |
default: '' | |
type: string | |
start_fle_8_1: | |
default: '' | |
type: string | |
start_fle_8_2: | |
default: '' | |
type: string | |
start_fle_8_3: | |
default: '' | |
type: string | |
start_fle_8_4: | |
default: '' | |
type: string | |
start_fle_8_5: | |
default: '' | |
type: string | |
start_fle_9_1: | |
default: '' | |
type: string | |
start_fle_9_2: | |
default: '' | |
type: string | |
start_fle_9_3: | |
default: '' | |
type: string | |
start_fle_9_4: | |
default: '' | |
type: string | |
start_fle_9_5: | |
default: '' | |
type: string | |
start_seg_1: | |
default: '' | |
type: string | |
start_seg_10: | |
default: '' | |
type: string | |
start_seg_10_1: | |
default: '' | |
type: string | |
start_seg_10_10: | |
default: '' | |
type: string | |
start_seg_10_2: | |
default: '' | |
type: string | |
start_seg_10_3: | |
default: '' | |
type: string | |
start_seg_10_4: | |
default: '' | |
type: string | |
start_seg_10_5: | |
default: '' | |
type: string | |
start_seg_10_6: | |
default: '' | |
type: string | |
start_seg_10_7: | |
default: '' | |
type: string | |
start_seg_10_8: | |
default: '' | |
type: string | |
start_seg_10_9: | |
default: '' | |
type: string | |
start_seg_11_1: | |
default: '' | |
type: string | |
start_seg_11_10: | |
default: '' | |
type: string | |
start_seg_11_2: | |
default: '' | |
type: string | |
start_seg_11_3: | |
default: '' | |
type: string | |
start_seg_11_4: | |
default: '' | |
type: string | |
start_seg_11_5: | |
default: '' | |
type: string | |
start_seg_11_6: | |
default: '' | |
type: string | |
start_seg_11_7: | |
default: '' | |
type: string | |
start_seg_11_8: | |
default: '' | |
type: string | |
start_seg_11_9: | |
default: '' | |
type: string | |
start_seg_12_1: | |
default: '' | |
type: string | |
start_seg_12_10: | |
default: '' | |
type: string | |
start_seg_12_2: | |
default: '' | |
type: string | |
start_seg_12_3: | |
default: '' | |
type: string | |
start_seg_12_4: | |
default: '' | |
type: string | |
start_seg_12_5: | |
default: '' | |
type: string | |
start_seg_12_6: | |
default: '' | |
type: string | |
start_seg_12_7: | |
default: '' | |
type: string | |
start_seg_12_8: | |
default: '' | |
type: string | |
start_seg_12_9: | |
default: '' | |
type: string | |
start_seg_13_1: | |
default: '' | |
type: string | |
start_seg_13_10: | |
default: '' | |
type: string | |
start_seg_13_2: | |
default: '' | |
type: string | |
start_seg_13_3: | |
default: '' | |
type: string | |
start_seg_13_4: | |
default: '' | |
type: string | |
start_seg_13_5: | |
default: '' | |
type: string | |
start_seg_13_6: | |
default: '' | |
type: string | |
start_seg_13_7: | |
default: '' | |
type: string | |
start_seg_13_8: | |
default: '' | |
type: string | |
start_seg_13_9: | |
default: '' | |
type: string | |
start_seg_14_1: | |
default: '' | |
type: string | |
start_seg_14_10: | |
default: '' | |
type: string | |
start_seg_14_2: | |
default: '' | |
type: string | |
start_seg_14_3: | |
default: '' | |
type: string | |
start_seg_14_4: | |
default: '' | |
type: string | |
start_seg_14_5: | |
default: '' | |
type: string | |
start_seg_14_6: | |
default: '' | |
type: string | |
start_seg_14_7: | |
default: '' | |
type: string | |
start_seg_14_8: | |
default: '' | |
type: string | |
start_seg_14_9: | |
default: '' | |
type: string | |
start_seg_15_1: | |
default: '' | |
type: string | |
start_seg_15_10: | |
default: '' | |
type: string | |
start_seg_15_2: | |
default: '' | |
type: string | |
start_seg_15_3: | |
default: '' | |
type: string | |
start_seg_15_4: | |
default: '' | |
type: string | |
start_seg_15_5: | |
default: '' | |
type: string | |
start_seg_15_6: | |
default: '' | |
type: string | |
start_seg_15_7: | |
default: '' | |
type: string | |
start_seg_15_8: | |
default: '' | |
type: string | |
start_seg_15_9: | |
default: '' | |
type: string | |
start_seg_16_1: | |
default: '' | |
type: string | |
start_seg_16_10: | |
default: '' | |
type: string | |
start_seg_16_2: | |
default: '' | |
type: string | |
start_seg_16_3: | |
default: '' | |
type: string | |
start_seg_16_4: | |
default: '' | |
type: string | |
start_seg_16_5: | |
default: '' | |
type: string | |
start_seg_16_6: | |
default: '' | |
type: string | |
start_seg_16_7: | |
default: '' | |
type: string | |
start_seg_16_8: | |
default: '' | |
type: string | |
start_seg_16_9: | |
default: '' | |
type: string | |
start_seg_17_1: | |
default: '' | |
type: string | |
start_seg_17_10: | |
default: '' | |
type: string | |
start_seg_17_2: | |
default: '' | |
type: string | |
start_seg_17_3: | |
default: '' | |
type: string | |
start_seg_17_4: | |
default: '' | |
type: string | |
start_seg_17_5: | |
default: '' | |
type: string | |
start_seg_17_6: | |
default: '' | |
type: string | |
start_seg_17_7: | |
default: '' | |
type: string | |
start_seg_17_8: | |
default: '' | |
type: string | |
start_seg_17_9: | |
default: '' | |
type: string | |
start_seg_18_1: | |
default: '' | |
type: string | |
start_seg_18_10: | |
default: '' | |
type: string | |
start_seg_18_2: | |
default: '' | |
type: string | |
start_seg_18_3: | |
default: '' | |
type: string | |
start_seg_18_4: | |
default: '' | |
type: string | |
start_seg_18_5: | |
default: '' | |
type: string | |
start_seg_18_6: | |
default: '' | |
type: string | |
start_seg_18_7: | |
default: '' | |
type: string | |
start_seg_18_8: | |
default: '' | |
type: string | |
start_seg_18_9: | |
default: '' | |
type: string | |
start_seg_19_1: | |
default: '' | |
type: string | |
start_seg_19_10: | |
default: '' | |
type: string | |
start_seg_19_2: | |
default: '' | |
type: string | |
start_seg_19_3: | |
default: '' | |
type: string | |
start_seg_19_4: | |
default: '' | |
type: string | |
start_seg_19_5: | |
default: '' | |
type: string | |
start_seg_19_6: | |
default: '' | |
type: string | |
start_seg_19_7: | |
default: '' | |
type: string | |
start_seg_19_8: | |
default: '' | |
type: string | |
start_seg_19_9: | |
default: '' | |
type: string | |
start_seg_1_1: | |
default: '' | |
type: string | |
start_seg_1_10: | |
default: '' | |
type: string | |
start_seg_1_2: | |
default: '' | |
type: string | |
start_seg_1_3: | |
default: '' | |
type: string | |
start_seg_1_4: | |
default: '' | |
type: string | |
start_seg_1_5: | |
default: '' | |
type: string | |
start_seg_1_6: | |
default: '' | |
type: string | |
start_seg_1_7: | |
default: '' | |
type: string | |
start_seg_1_8: | |
default: '' | |
type: string | |
start_seg_1_9: | |
default: '' | |
type: string | |
start_seg_2: | |
default: '' | |
type: string | |
start_seg_20_1: | |
default: '' | |
type: string | |
start_seg_20_10: | |
default: '' | |
type: string | |
start_seg_20_2: | |
default: '' | |
type: string | |
start_seg_20_3: | |
default: '' | |
type: string | |
start_seg_20_4: | |
default: '' | |
type: string | |
start_seg_20_5: | |
default: '' | |
type: string | |
start_seg_20_6: | |
default: '' | |
type: string | |
start_seg_20_7: | |
default: '' | |
type: string | |
start_seg_20_8: | |
default: '' | |
type: string | |
start_seg_20_9: | |
default: '' | |
type: string | |
start_seg_2_1: | |
default: '' | |
type: string | |
start_seg_2_10: | |
default: '' | |
type: string | |
start_seg_2_2: | |
default: '' | |
type: string | |
start_seg_2_3: | |
default: '' | |
type: string | |
start_seg_2_4: | |
default: '' | |
type: string | |
start_seg_2_5: | |
default: '' | |
type: string | |
start_seg_2_6: | |
default: '' | |
type: string | |
start_seg_2_7: | |
default: '' | |
type: string | |
start_seg_2_8: | |
default: '' | |
type: string | |
start_seg_2_9: | |
default: '' | |
type: string | |
start_seg_3: | |
default: '' | |
type: string | |
start_seg_3_1: | |
default: '' | |
type: string | |
start_seg_3_10: | |
default: '' | |
type: string | |
start_seg_3_2: | |
default: '' | |
type: string | |
start_seg_3_3: | |
default: '' | |
type: string | |
start_seg_3_4: | |
default: '' | |
type: string | |
start_seg_3_5: | |
default: '' | |
type: string | |
start_seg_3_6: | |
default: '' | |
type: string | |
start_seg_3_7: | |
default: '' | |
type: string | |
start_seg_3_8: | |
default: '' | |
type: string | |
start_seg_3_9: | |
default: '' | |
type: string | |
start_seg_4: | |
default: '' | |
type: string | |
start_seg_4_1: | |
default: '' | |
type: string | |
start_seg_4_10: | |
default: '' | |
type: string | |
start_seg_4_2: | |
default: '' | |
type: string | |
start_seg_4_3: | |
default: '' | |
type: string | |
start_seg_4_4: | |
default: '' | |
type: string | |
start_seg_4_5: | |
default: '' | |
type: string | |
start_seg_4_6: | |
default: '' | |
type: string | |
start_seg_4_7: | |
default: '' | |
type: string | |
start_seg_4_8: | |
default: '' | |
type: string | |
start_seg_4_9: | |
default: '' | |
type: string | |
start_seg_5: | |
default: '' | |
type: string | |
start_seg_5_1: | |
default: '' | |
type: string | |
start_seg_5_10: | |
default: '' | |
type: string | |
start_seg_5_2: | |
default: '' | |
type: string | |
start_seg_5_3: | |
default: '' | |
type: string | |
start_seg_5_4: | |
default: '' | |
type: string | |
start_seg_5_5: | |
default: '' | |
type: string | |
start_seg_5_6: | |
default: '' | |
type: string | |
start_seg_5_7: | |
default: '' | |
type: string | |
start_seg_5_8: | |
default: '' | |
type: string | |
start_seg_5_9: | |
default: '' | |
type: string | |
start_seg_6: | |
default: '' | |
type: string | |
start_seg_7: | |
default: '' | |
type: string | |
start_seg_7_1: | |
default: '' | |
type: string | |
start_seg_7_10: | |
default: '' | |
type: string | |
start_seg_7_2: | |
default: '' | |
type: string | |
start_seg_7_3: | |
default: '' | |
type: string | |
start_seg_7_4: | |
default: '' | |
type: string | |
start_seg_7_5: | |
default: '' | |
type: string | |
start_seg_7_6: | |
default: '' | |
type: string | |
start_seg_7_7: | |
default: '' | |
type: string | |
start_seg_7_8: | |
default: '' | |
type: string | |
start_seg_7_9: | |
default: '' | |
type: string | |
start_seg_8: | |
default: '' | |
type: string | |
start_seg_8_1: | |
default: '' | |
type: string | |
start_seg_8_10: | |
default: '' | |
type: string | |
start_seg_8_2: | |
default: '' | |
type: string | |
start_seg_8_3: | |
default: '' | |
type: string | |
start_seg_8_4: | |
default: '' | |
type: string | |
start_seg_8_5: | |
default: '' | |
type: string | |
start_seg_8_6: | |
default: '' | |
type: string | |
start_seg_8_7: | |
default: '' | |
type: string | |
start_seg_8_8: | |
default: '' | |
type: string | |
start_seg_8_9: | |
default: '' | |
type: string | |
start_seg_9: | |
default: '' | |
type: string | |
start_seg_9_1: | |
default: '' | |
type: string | |
start_seg_9_10: | |
default: '' | |
type: string | |
start_seg_9_2: | |
default: '' | |
type: string | |
start_seg_9_3: | |
default: '' | |
type: string | |
start_seg_9_4: | |
default: '' | |
type: string | |
start_seg_9_5: | |
default: '' | |
type: string | |
start_seg_9_6: | |
default: '' | |
type: string | |
start_seg_9_7: | |
default: '' | |
type: string | |
start_seg_9_8: | |
default: '' | |
type: string | |
start_seg_9_9: | |
default: '' | |
type: string | |
surfrest: | |
default: false | |
description: TODO | |
type: boolean | |
sym_on: | |
default: false | |
description: TODO | |
type: boolean | |
timestep: | |
default: 0.002 | |
type: number | |
tolerance: | |
default: 5 | |
type: number | |
unamb_scale: | |
default: 50 | |
type: number | |
unambig_fname: | |
default: '' | |
type: string | |
w_air: | |
default: 0.1 | |
type: number | |
w_bsa: | |
default: 0.0 | |
type: number | |
w_cdih: | |
default: 0.0 | |
type: number | |
w_dani: | |
default: 0.1 | |
type: number | |
w_deint: | |
default: 0.0 | |
type: number | |
w_desolv: | |
default: 1.0 | |
type: number | |
w_dist: | |
default: 0.1 | |
type: number | |
w_elec: | |
default: 0.2 | |
type: number | |
w_lcc: | |
default: -10000.0 | |
type: number | |
w_rg: | |
default: 1.0 | |
type: number | |
w_sani: | |
default: 0.1 | |
type: number | |
w_sym: | |
default: 0.1 | |
type: number | |
w_vdw: | |
default: 1.0 | |
type: number | |
w_vean: | |
default: 0.1 | |
type: number | |
w_xpcs: | |
default: 0.1 | |
type: number | |
w_xrdc: | |
default: 0.1 | |
type: number | |
w_zres: | |
default: 0.1 | |
type: number | |
watercoolsteps: | |
default: 500 | |
type: number | |
waterheatsteps: | |
default: 100 | |
type: number | |
watersteps: | |
default: 1250 | |
type: number | |
required: [] | |
type: object | |
tomSchema: {} | |
uiSchema: {} | |
- category: refinement | |
description: HADDOCK3 module energy minimization refinement. | |
id: emref | |
label: HADDOCK3 module for energy minimization refinement. | |
schema: | |
properties: | |
amb_scale: | |
default: 50 | |
type: number | |
ambig_fname: | |
default: '' | |
type: string | |
c2sym_end1_1: | |
default: '' | |
type: string | |
c2sym_end1_10: | |
default: '' | |
type: string | |
c2sym_end1_2: | |
default: '' | |
type: string | |
c2sym_end1_3: | |
default: '' | |
type: string | |
c2sym_end1_4: | |
default: '' | |
type: string | |
c2sym_end1_5: | |
default: '' | |
type: string | |
c2sym_end1_6: | |
default: '' | |
type: string | |
c2sym_end1_7: | |
default: '' | |
type: string | |
c2sym_end1_8: | |
default: '' | |
type: string | |
c2sym_end1_9: | |
default: '' | |
type: string | |
c2sym_end2_1: | |
default: '' | |
type: string | |
c2sym_end2_10: | |
default: '' | |
type: string | |
c2sym_end2_2: | |
default: '' | |
type: string | |
c2sym_end2_3: | |
default: '' | |
type: string | |
c2sym_end2_4: | |
default: '' | |
type: string | |
c2sym_end2_5: | |
default: '' | |
type: string | |
c2sym_end2_6: | |
default: '' | |
type: string | |
c2sym_end2_7: | |
default: '' | |
type: string | |
c2sym_end2_8: | |
default: '' | |
type: string | |
c2sym_end2_9: | |
default: '' | |
type: string | |
c2sym_seg1_1: | |
default: '' | |
type: string | |
c2sym_seg1_10: | |
default: '' | |
type: string | |
c2sym_seg1_2: | |
default: '' | |
type: string | |
c2sym_seg1_3: | |
default: '' | |
type: string | |
c2sym_seg1_4: | |
default: '' | |
type: string | |
c2sym_seg1_5: | |
default: '' | |
type: string | |
c2sym_seg1_6: | |
default: '' | |
type: string | |
c2sym_seg1_7: | |
default: '' | |
type: string | |
c2sym_seg1_8: | |
default: '' | |
type: string | |
c2sym_seg1_9: | |
default: '' | |
type: string | |
c2sym_seg2_1: | |
default: '' | |
type: string | |
c2sym_seg2_10: | |
default: '' | |
type: string | |
c2sym_seg2_2: | |
default: '' | |
type: string | |
c2sym_seg2_3: | |
default: '' | |
type: string | |
c2sym_seg2_4: | |
default: '' | |
type: string | |
c2sym_seg2_5: | |
default: '' | |
type: string | |
c2sym_seg2_6: | |
default: '' | |
type: string | |
c2sym_seg2_7: | |
default: '' | |
type: string | |
c2sym_seg2_8: | |
default: '' | |
type: string | |
c2sym_seg2_9: | |
default: '' | |
type: string | |
c2sym_sta1_1: | |
default: '' | |
type: string | |
c2sym_sta1_10: | |
default: '' | |
type: string | |
c2sym_sta1_2: | |
default: '' | |
type: string | |
c2sym_sta1_3: | |
default: '' | |
type: string | |
c2sym_sta1_4: | |
default: '' | |
type: string | |
c2sym_sta1_5: | |
default: '' | |
type: string | |
c2sym_sta1_6: | |
default: '' | |
type: string | |
c2sym_sta1_7: | |
default: '' | |
type: string | |
c2sym_sta1_8: | |
default: '' | |
type: string | |
c2sym_sta1_9: | |
default: '' | |
type: string | |
c2sym_sta2_1: | |
default: '' | |
type: string | |
c2sym_sta2_10: | |
default: '' | |
type: string | |
c2sym_sta2_2: | |
default: '' | |
type: string | |
c2sym_sta2_3: | |
default: '' | |
type: string | |
c2sym_sta2_4: | |
default: '' | |
type: string | |
c2sym_sta2_5: | |
default: '' | |
type: string | |
c2sym_sta2_6: | |
default: '' | |
type: string | |
c2sym_sta2_7: | |
default: '' | |
type: string | |
c2sym_sta2_8: | |
default: '' | |
type: string | |
c2sym_sta2_9: | |
default: '' | |
type: string | |
c3sym_end1_1: | |
default: '' | |
type: string | |
c3sym_end1_2: | |
default: '' | |
type: string | |
c3sym_end2_1: | |
default: '' | |
type: string | |
c3sym_end2_2: | |
default: '' | |
type: string | |
c3sym_end3_1: | |
default: '' | |
type: string | |
c3sym_end3_2: | |
default: '' | |
type: string | |
c3sym_seg1_1: | |
default: '' | |
type: string | |
c3sym_seg1_2: | |
default: '' | |
type: string | |
c3sym_seg2_1: | |
default: '' | |
type: string | |
c3sym_seg2_2: | |
default: '' | |
type: string | |
c3sym_seg3_1: | |
default: '' | |
type: string | |
c3sym_seg3_2: | |
default: '' | |
type: string | |
c3sym_sta1_1: | |
default: '' | |
type: string | |
c3sym_sta1_2: | |
default: '' | |
type: string | |
c3sym_sta2_1: | |
default: '' | |
type: string | |
c3sym_sta2_2: | |
default: '' | |
type: string | |
c3sym_sta3_1: | |
default: '' | |
type: string | |
c3sym_sta3_2: | |
default: '' | |
type: string | |
c4sym_end1_1: | |
default: '' | |
type: string | |
c4sym_end1_2: | |
default: '' | |
type: string | |
c4sym_end2_1: | |
default: '' | |
type: string | |
c4sym_end2_2: | |
default: '' | |
type: string | |
c4sym_end3_1: | |
default: '' | |
type: string | |
c4sym_end3_2: | |
default: '' | |
type: string | |
c4sym_end4_1: | |
default: '' | |
type: string | |
c4sym_end4_2: | |
default: '' | |
type: string | |
c4sym_seg1_1: | |
default: '' | |
type: string | |
c4sym_seg1_2: | |
default: '' | |
type: string | |
c4sym_seg2_1: | |
default: '' | |
type: string | |
c4sym_seg2_2: | |
default: '' | |
type: string | |
c4sym_seg3_1: | |
default: '' | |
type: string | |
c4sym_seg3_2: | |
default: '' | |
type: string | |
c4sym_seg4_1: | |
default: '' | |
type: string | |
c4sym_seg4_2: | |
default: '' | |
type: string | |
c4sym_sta1_1: | |
default: '' | |
type: string | |
c4sym_sta1_2: | |
default: '' | |
type: string | |
c4sym_sta2_1: | |
default: '' | |
type: string | |
c4sym_sta2_2: | |
default: '' | |
type: string | |
c4sym_sta3_1: | |
default: '' | |
type: string | |
c4sym_sta3_2: | |
default: '' | |
type: string | |
c4sym_sta4_1: | |
default: '' | |
type: string | |
c4sym_sta4_2: | |
default: '' | |
type: string | |
c5sym_end1_1: | |
default: '' | |
type: string | |
c5sym_end1_2: | |
default: '' | |
type: string | |
c5sym_end2_1: | |
default: '' | |
type: string | |
c5sym_end2_2: | |
default: '' | |
type: string | |
c5sym_end3_1: | |
default: '' | |
type: string | |
c5sym_end3_2: | |
default: '' | |
type: string | |
c5sym_end4_1: | |
default: '' | |
type: string | |
c5sym_end4_2: | |
default: '' | |
type: string | |
c5sym_end5_1: | |
default: '' | |
type: string | |
c5sym_end5_2: | |
default: '' | |
type: string | |
c5sym_seg1_1: | |
default: '' | |
type: string | |
c5sym_seg1_2: | |
default: '' | |
type: string | |
c5sym_seg2_1: | |
default: '' | |
type: string | |
c5sym_seg2_2: | |
default: '' | |
type: string | |
c5sym_seg3_1: | |
default: '' | |
type: string | |
c5sym_seg3_2: | |
default: '' | |
type: string | |
c5sym_seg4_1: | |
default: '' | |
type: string | |
c5sym_seg4_2: | |
default: '' | |
type: string | |
c5sym_seg5_1: | |
default: '' | |
type: string | |
c5sym_seg5_2: | |
default: '' | |
type: string | |
c5sym_sta1_1: | |
default: '' | |
type: string | |
c5sym_sta1_2: | |
default: '' | |
type: string | |
c5sym_sta2_1: | |
default: '' | |
type: string | |
c5sym_sta2_2: | |
default: '' | |
type: string | |
c5sym_sta3_1: | |
default: '' | |
type: string | |
c5sym_sta3_2: | |
default: '' | |
type: string | |
c5sym_sta4_1: | |
default: '' | |
type: string | |
c5sym_sta4_2: | |
default: '' | |
type: string | |
c5sym_sta5_1: | |
default: '' | |
type: string | |
c5sym_sta5_2: | |
default: '' | |
type: string | |
c6sym_end1_1: | |
default: '' | |
type: string | |
c6sym_end2_1: | |
default: '' | |
type: string | |
c6sym_end3_1: | |
default: '' | |
type: string | |
c6sym_end4_1: | |
default: '' | |
type: string | |
c6sym_end5_1: | |
default: '' | |
type: string | |
c6sym_end6_1: | |
default: '' | |
type: string | |
c6sym_seg1_1: | |
default: '' | |
type: string | |
c6sym_seg2_1: | |
default: '' | |
type: string | |
c6sym_seg3_1: | |
default: '' | |
type: string | |
c6sym_seg4_1: | |
default: '' | |
type: string | |
c6sym_seg5_1: | |
default: '' | |
type: string | |
c6sym_seg6_1: | |
default: '' | |
type: string | |
c6sym_sta1_1: | |
default: '' | |
type: string | |
c6sym_sta2_1: | |
default: '' | |
type: string | |
c6sym_sta3_1: | |
default: '' | |
type: string | |
c6sym_sta4_1: | |
default: '' | |
type: string | |
c6sym_sta5_1: | |
default: '' | |
type: string | |
c6sym_sta6_1: | |
default: '' | |
type: string | |
cmrest: | |
default: false | |
description: TODO | |
type: boolean | |
cmtight: | |
default: false | |
description: TODO | |
type: boolean | |
cns_exe_9: | |
default: '' | |
type: string | |
dielec: | |
default: rdie | |
type: string | |
dihe_fname: | |
default: '' | |
type: string | |
dihedflag: | |
default: true | |
description: TODO | |
type: boolean | |
dihedrals_on: | |
default: false | |
description: TODO | |
type: boolean | |
dihedrals_scale: | |
default: 200 | |
type: number | |
dnarest_on: | |
default: false | |
description: TODO | |
type: boolean | |
elecflag: | |
default: true | |
description: TODO | |
type: boolean | |
end_fle_10_1: | |
default: '' | |
type: string | |
end_fle_10_2: | |
default: '' | |
type: string | |
end_fle_10_3: | |
default: '' | |
type: string | |
end_fle_10_4: | |
default: '' | |
type: string | |
end_fle_10_5: | |
default: '' | |
type: string | |
end_fle_11_1: | |
default: '' | |
type: string | |
end_fle_11_2: | |
default: '' | |
type: string | |
end_fle_11_3: | |
default: '' | |
type: string | |
end_fle_11_4: | |
default: '' | |
type: string | |
end_fle_11_5: | |
default: '' | |
type: string | |
end_fle_12_1: | |
default: '' | |
type: string | |
end_fle_12_2: | |
default: '' | |
type: string | |
end_fle_12_3: | |
default: '' | |
type: string | |
end_fle_12_4: | |
default: '' | |
type: string | |
end_fle_12_5: | |
default: '' | |
type: string | |
end_fle_13_1: | |
default: '' | |
type: string | |
end_fle_13_2: | |
default: '' | |
type: string | |
end_fle_13_3: | |
default: '' | |
type: string | |
end_fle_13_4: | |
default: '' | |
type: string | |
end_fle_13_5: | |
default: '' | |
type: string | |
end_fle_14_1: | |
default: '' | |
type: string | |
end_fle_14_2: | |
default: '' | |
type: string | |
end_fle_14_3: | |
default: '' | |
type: string | |
end_fle_14_4: | |
default: '' | |
type: string | |
end_fle_14_5: | |
default: '' | |
type: string | |
end_fle_15_1: | |
default: '' | |
type: string | |
end_fle_15_2: | |
default: '' | |
type: string | |
end_fle_15_3: | |
default: '' | |
type: string | |
end_fle_15_4: | |
default: '' | |
type: string | |
end_fle_15_5: | |
default: '' | |
type: string | |
end_fle_16_1: | |
default: '' | |
type: string | |
end_fle_16_2: | |
default: '' | |
type: string | |
end_fle_16_3: | |
default: '' | |
type: string | |
end_fle_16_4: | |
default: '' | |
type: string | |
end_fle_16_5: | |
default: '' | |
type: string | |
end_fle_17_1: | |
default: '' | |
type: string | |
end_fle_17_2: | |
default: '' | |
type: string | |
end_fle_17_3: | |
default: '' | |
type: string | |
end_fle_17_4: | |
default: '' | |
type: string | |
end_fle_17_5: | |
default: '' | |
type: string | |
end_fle_18_1: | |
default: '' | |
type: string | |
end_fle_18_2: | |
default: '' | |
type: string | |
end_fle_18_3: | |
default: '' | |
type: string | |
end_fle_18_4: | |
default: '' | |
type: string | |
end_fle_18_5: | |
default: '' | |
type: string | |
end_fle_19_1: | |
default: '' | |
type: string | |
end_fle_19_2: | |
default: '' | |
type: string | |
end_fle_19_3: | |
default: '' | |
type: string | |
end_fle_19_4: | |
default: '' | |
type: string | |
end_fle_19_5: | |
default: '' | |
type: string | |
end_fle_1_1: | |
default: '' | |
type: string | |
end_fle_1_2: | |
default: '' | |
type: string | |
end_fle_1_3: | |
default: '' | |
type: string | |
end_fle_1_4: | |
default: '' | |
type: string | |
end_fle_1_5: | |
default: '' | |
type: string | |
end_fle_20_1: | |
default: '' | |
type: string | |
end_fle_20_2: | |
default: '' | |
type: string | |
end_fle_20_3: | |
default: '' | |
type: string | |
end_fle_20_4: | |
default: '' | |
type: string | |
end_fle_20_5: | |
default: '' | |
type: string | |
end_fle_2_1: | |
default: '' | |
type: string | |
end_fle_2_2: | |
default: '' | |
type: string | |
end_fle_2_3: | |
default: '' | |
type: string | |
end_fle_2_4: | |
default: '' | |
type: string | |
end_fle_2_5: | |
default: '' | |
type: string | |
end_fle_3_1: | |
default: '' | |
type: string | |
end_fle_3_2: | |
default: '' | |
type: string | |
end_fle_3_3: | |
default: '' | |
type: string | |
end_fle_3_4: | |
default: '' | |
type: string | |
end_fle_3_5: | |
default: '' | |
type: string | |
end_fle_4_1: | |
default: '' | |
type: string | |
end_fle_4_2: | |
default: '' | |
type: string | |
end_fle_4_3: | |
default: '' | |
type: string | |
end_fle_4_4: | |
default: '' | |
type: string | |
end_fle_4_5: | |
default: '' | |
type: string | |
end_fle_5_1: | |
default: '' | |
type: string | |
end_fle_5_2: | |
default: '' | |
type: string | |
end_fle_5_3: | |
default: '' | |
type: string | |
end_fle_5_4: | |
default: '' | |
type: string | |
end_fle_5_5: | |
default: '' | |
type: string | |
end_fle_6_1: | |
default: '' | |
type: string | |
end_fle_6_2: | |
default: '' | |
type: string | |
end_fle_6_3: | |
default: '' | |
type: string | |
end_fle_6_4: | |
default: '' | |
type: string | |
end_fle_6_5: | |
default: '' | |
type: string | |
end_fle_7_1: | |
default: '' | |
type: string | |
end_fle_7_2: | |
default: '' | |
type: string | |
end_fle_7_3: | |
default: '' | |
type: string | |
end_fle_7_4: | |
default: '' | |
type: string | |
end_fle_7_5: | |
default: '' | |
type: string | |
end_fle_8_1: | |
default: '' | |
type: string | |
end_fle_8_2: | |
default: '' | |
type: string | |
end_fle_8_3: | |
default: '' | |
type: string | |
end_fle_8_4: | |
default: '' | |
type: string | |
end_fle_8_5: | |
default: '' | |
type: string | |
end_fle_9_1: | |
default: '' | |
type: string | |
end_fle_9_2: | |
default: '' | |
type: string | |
end_fle_9_3: | |
default: '' | |
type: string | |
end_fle_9_4: | |
default: '' | |
type: string | |
end_fle_9_5: | |
default: '' | |
type: string | |
end_seg_1: | |
default: '' | |
type: string | |
end_seg_10: | |
default: '' | |
type: string | |
end_seg_10_1: | |
default: '' | |
type: string | |
end_seg_10_10: | |
default: '' | |
type: string | |
end_seg_10_2: | |
default: '' | |
type: string | |
end_seg_10_3: | |
default: '' | |
type: string | |
end_seg_10_4: | |
default: '' | |
type: string | |
end_seg_10_5: | |
default: '' | |
type: string | |
end_seg_10_6: | |
default: '' | |
type: string | |
end_seg_10_7: | |
default: '' | |
type: string | |
end_seg_10_8: | |
default: '' | |
type: string | |
end_seg_10_9: | |
default: '' | |
type: string | |
end_seg_11_1: | |
default: '' | |
type: string | |
end_seg_11_10: | |
default: '' | |
type: string | |
end_seg_11_2: | |
default: '' | |
type: string | |
end_seg_11_3: | |
default: '' | |
type: string | |
end_seg_11_4: | |
default: '' | |
type: string | |
end_seg_11_5: | |
default: '' | |
type: string | |
end_seg_11_6: | |
default: '' | |
type: string | |
end_seg_11_7: | |
default: '' | |
type: string | |
end_seg_11_8: | |
default: '' | |
type: string | |
end_seg_11_9: | |
default: '' | |
type: string | |
end_seg_12_1: | |
default: '' | |
type: string | |
end_seg_12_10: | |
default: '' | |
type: string | |
end_seg_12_2: | |
default: '' | |
type: string | |
end_seg_12_3: | |
default: '' | |
type: string | |
end_seg_12_4: | |
default: '' | |
type: string | |
end_seg_12_5: | |
default: '' | |
type: string | |
end_seg_12_6: | |
default: '' | |
type: string | |
end_seg_12_7: | |
default: '' | |
type: string | |
end_seg_12_8: | |
default: '' | |
type: string | |
end_seg_12_9: | |
default: '' | |
type: string | |
end_seg_13_1: | |
default: '' | |
type: string | |
end_seg_13_10: | |
default: '' | |
type: string | |
end_seg_13_2: | |
default: '' | |
type: string | |
end_seg_13_3: | |
default: '' | |
type: string | |
end_seg_13_4: | |
default: '' | |
type: string | |
end_seg_13_5: | |
default: '' | |
type: string | |
end_seg_13_6: | |
default: '' | |
type: string | |
end_seg_13_7: | |
default: '' | |
type: string | |
end_seg_13_8: | |
default: '' | |
type: string | |
end_seg_13_9: | |
default: '' | |
type: string | |
end_seg_14_1: | |
default: '' | |
type: string | |
end_seg_14_10: | |
default: '' | |
type: string | |
end_seg_14_2: | |
default: '' | |
type: string | |
end_seg_14_3: | |
default: '' | |
type: string | |
end_seg_14_4: | |
default: '' | |
type: string | |
end_seg_14_5: | |
default: '' | |
type: string | |
end_seg_14_6: | |
default: '' | |
type: string | |
end_seg_14_7: | |
default: '' | |
type: string | |
end_seg_14_8: | |
default: '' | |
type: string | |
end_seg_14_9: | |
default: '' | |
type: string | |
end_seg_15_1: | |
default: '' | |
type: string | |
end_seg_15_10: | |
default: '' | |
type: string | |
end_seg_15_2: | |
default: '' | |
type: string | |
end_seg_15_3: | |
default: '' | |
type: string | |
end_seg_15_4: | |
default: '' | |
type: string | |
end_seg_15_5: | |
default: '' | |
type: string | |
end_seg_15_6: | |
default: '' | |
type: string | |
end_seg_15_7: | |
default: '' | |
type: string | |
end_seg_15_8: | |
default: '' | |
type: string | |
end_seg_15_9: | |
default: '' | |
type: string | |
end_seg_16_1: | |
default: '' | |
type: string | |
end_seg_16_10: | |
default: '' | |
type: string | |
end_seg_16_2: | |
default: '' | |
type: string | |
end_seg_16_3: | |
default: '' | |
type: string | |
end_seg_16_4: | |
default: '' | |
type: string | |
end_seg_16_5: | |
default: '' | |
type: string | |
end_seg_16_6: | |
default: '' | |
type: string | |
end_seg_16_7: | |
default: '' | |
type: string | |
end_seg_16_8: | |
default: '' | |
type: string | |
end_seg_16_9: | |
default: '' | |
type: string | |
end_seg_17_1: | |
default: '' | |
type: string | |
end_seg_17_10: | |
default: '' | |
type: string | |
end_seg_17_2: | |
default: '' | |
type: string | |
end_seg_17_3: | |
default: '' | |
type: string | |
end_seg_17_4: | |
default: '' | |
type: string | |
end_seg_17_5: | |
default: '' | |
type: string | |
end_seg_17_6: | |
default: '' | |
type: string | |
end_seg_17_7: | |
default: '' | |
type: string | |
end_seg_17_8: | |
default: '' | |
type: string | |
end_seg_17_9: | |
default: '' | |
type: string | |
end_seg_18_1: | |
default: '' | |
type: string | |
end_seg_18_10: | |
default: '' | |
type: string | |
end_seg_18_2: | |
default: '' | |
type: string | |
end_seg_18_3: | |
default: '' | |
type: string | |
end_seg_18_4: | |
default: '' | |
type: string | |
end_seg_18_5: | |
default: '' | |
type: string | |
end_seg_18_6: | |
default: '' | |
type: string | |
end_seg_18_7: | |
default: '' | |
type: string | |
end_seg_18_8: | |
default: '' | |
type: string | |
end_seg_18_9: | |
default: '' | |
type: string | |
end_seg_19_1: | |
default: '' | |
type: string | |
end_seg_19_10: | |
default: '' | |
type: string | |
end_seg_19_2: | |
default: '' | |
type: string | |
end_seg_19_3: | |
default: '' | |
type: string | |
end_seg_19_4: | |
default: '' | |
type: string | |
end_seg_19_5: | |
default: '' | |
type: string | |
end_seg_19_6: | |
default: '' | |
type: string | |
end_seg_19_7: | |
default: '' | |
type: string | |
end_seg_19_8: | |
default: '' | |
type: string | |
end_seg_19_9: | |
default: '' | |
type: string | |
end_seg_1_1: | |
default: '' | |
type: string | |
end_seg_1_10: | |
default: '' | |
type: string | |
end_seg_1_2: | |
default: '' | |
type: string | |
end_seg_1_3: | |
default: '' | |
type: string | |
end_seg_1_4: | |
default: '' | |
type: string | |
end_seg_1_5: | |
default: '' | |
type: string | |
end_seg_1_6: | |
default: '' | |
type: string | |
end_seg_1_7: | |
default: '' | |
type: string | |
end_seg_1_8: | |
default: '' | |
type: string | |
end_seg_1_9: | |
default: '' | |
type: string | |
end_seg_2: | |
default: '' | |
type: string | |
end_seg_20_1: | |
default: '' | |
type: string | |
end_seg_20_10: | |
default: '' | |
type: string | |
end_seg_20_2: | |
default: '' | |
type: string | |
end_seg_20_3: | |
default: '' | |
type: string | |
end_seg_20_4: | |
default: '' | |
type: string | |
end_seg_20_5: | |
default: '' | |
type: string | |
end_seg_20_6: | |
default: '' | |
type: string | |
end_seg_20_7: | |
default: '' | |
type: string | |
end_seg_20_8: | |
default: '' | |
type: string | |
end_seg_20_9: | |
default: '' | |
type: string | |
end_seg_2_1: | |
default: '' | |
type: string | |
end_seg_2_10: | |
default: '' | |
type: string | |
end_seg_2_2: | |
default: '' | |
type: string | |
end_seg_2_3: | |
default: '' | |
type: string | |
end_seg_2_4: | |
default: '' | |
type: string | |
end_seg_2_5: | |
default: '' | |
type: string | |
end_seg_2_6: | |
default: '' | |
type: string | |
end_seg_2_7: | |
default: '' | |
type: string | |
end_seg_2_8: | |
default: '' | |
type: string | |
end_seg_2_9: | |
default: '' | |
type: string | |
end_seg_3: | |
default: '' | |
type: string | |
end_seg_3_1: | |
default: '' | |
type: string | |
end_seg_3_10: | |
default: '' | |
type: string | |
end_seg_3_2: | |
default: '' | |
type: string | |
end_seg_3_3: | |
default: '' | |
type: string | |
end_seg_3_4: | |
default: '' | |
type: string | |
end_seg_3_5: | |
default: '' | |
type: string | |
end_seg_3_6: | |
default: '' | |
type: string | |
end_seg_3_7: | |
default: '' | |
type: string | |
end_seg_3_8: | |
default: '' | |
type: string | |
end_seg_3_9: | |
default: '' | |
type: string | |
end_seg_4: | |
default: '' | |
type: string | |
end_seg_4_1: | |
default: '' | |
type: string | |
end_seg_4_10: | |
default: '' | |
type: string | |
end_seg_4_2: | |
default: '' | |
type: string | |
end_seg_4_3: | |
default: '' | |
type: string | |
end_seg_4_4: | |
default: '' | |
type: string | |
end_seg_4_5: | |
default: '' | |
type: string | |
end_seg_4_6: | |
default: '' | |
type: string | |
end_seg_4_7: | |
default: '' | |
type: string | |
end_seg_4_8: | |
default: '' | |
type: string | |
end_seg_4_9: | |
default: '' | |
type: string | |
end_seg_5: | |
default: '' | |
type: string | |
end_seg_5_1: | |
default: '' | |
type: string | |
end_seg_5_10: | |
default: '' | |
type: string | |
end_seg_5_2: | |
default: '' | |
type: string | |
end_seg_5_3: | |
default: '' | |
type: string | |
end_seg_5_4: | |
default: '' | |
type: string | |
end_seg_5_5: | |
default: '' | |
type: string | |
end_seg_5_6: | |
default: '' | |
type: string | |
end_seg_5_7: | |
default: '' | |
type: string | |
end_seg_5_8: | |
default: '' | |
type: string | |
end_seg_5_9: | |
default: '' | |
type: string | |
end_seg_6: | |
default: '' | |
type: string | |
end_seg_7: | |
default: '' | |
type: string | |
end_seg_7_1: | |
default: '' | |
type: string | |
end_seg_7_10: | |
default: '' | |
type: string | |
end_seg_7_2: | |
default: '' | |
type: string | |
end_seg_7_3: | |
default: '' | |
type: string | |
end_seg_7_4: | |
default: '' | |
type: string | |
end_seg_7_5: | |
default: '' | |
type: string | |
end_seg_7_6: | |
default: '' | |
type: string | |
end_seg_7_7: | |
default: '' | |
type: string | |
end_seg_7_8: | |
default: '' | |
type: string | |
end_seg_7_9: | |
default: '' | |
type: string | |
end_seg_8: | |
default: '' | |
type: string | |
end_seg_8_1: | |
default: '' | |
type: string | |
end_seg_8_10: | |
default: '' | |
type: string | |
end_seg_8_2: | |
default: '' | |
type: string | |
end_seg_8_3: | |
default: '' | |
type: string | |
end_seg_8_4: | |
default: '' | |
type: string | |
end_seg_8_5: | |
default: '' | |
type: string | |
end_seg_8_6: | |
default: '' | |
type: string | |
end_seg_8_7: | |
default: '' | |
type: string | |
end_seg_8_8: | |
default: '' | |
type: string | |
end_seg_8_9: | |
default: '' | |
type: string | |
end_seg_9: | |
default: '' | |
type: string | |
end_seg_9_1: | |
default: '' | |
type: string | |
end_seg_9_10: | |
default: '' | |
type: string | |
end_seg_9_2: | |
default: '' | |
type: string | |
end_seg_9_3: | |
default: '' | |
type: string | |
end_seg_9_4: | |
default: '' | |
type: string | |
end_seg_9_5: | |
default: '' | |
type: string | |
end_seg_9_6: | |
default: '' | |
type: string | |
end_seg_9_7: | |
default: '' | |
type: string | |
end_seg_9_8: | |
default: '' | |
type: string | |
end_seg_9_9: | |
default: '' | |
type: string | |
epsilon: | |
default: 1.0 | |
type: number | |
error_dih: | |
default: 10 | |
type: number | |
fix_origin_1: | |
default: false | |
description: TODO | |
type: boolean | |
fix_origin_10: | |
default: false | |
description: TODO | |
type: boolean | |
fix_origin_11: | |
default: false | |
description: TODO | |
type: boolean | |
fix_origin_12: | |
default: false | |
description: TODO | |
type: boolean | |
fix_origin_13: | |
default: false | |
description: TODO | |
type: boolean | |
fix_origin_14: | |
default: false | |
description: TODO | |
type: boolean | |
fix_origin_15: | |
default: false | |
description: TODO | |
type: boolean | |
fix_origin_16: | |
default: false | |
description: TODO | |
type: boolean | |
fix_origin_17: | |
default: false | |
description: TODO | |
type: boolean | |
fix_origin_18: | |
default: false | |
description: TODO | |
type: boolean | |
fix_origin_19: | |
default: false | |
description: TODO | |
type: boolean | |
fix_origin_2: | |
default: false | |
description: TODO | |
type: boolean | |
fix_origin_20: | |
default: false | |
description: TODO | |
type: boolean | |
fix_origin_3: | |
default: false | |
description: TODO | |
type: boolean | |
fix_origin_4: | |
default: false | |
description: TODO | |
type: boolean | |
fix_origin_5: | |
default: false | |
description: TODO | |
type: boolean | |
fix_origin_6: | |
default: false | |
description: TODO | |
type: boolean | |
fix_origin_7: | |
default: false | |
description: TODO | |
type: boolean | |
fix_origin_8: | |
default: false | |
description: TODO | |
type: boolean | |
fix_origin_9: | |
default: false | |
description: TODO | |
type: boolean | |
hbond_fname: | |
default: '' | |
type: string | |
hbond_scale: | |
default: 50 | |
type: number | |
hbonds_on: | |
default: false | |
description: TODO | |
type: boolean | |
iniseed: | |
default: 917 | |
type: number | |
int_10_1: | |
default: N.A. | |
type: string | |
int_10_10: | |
default: 1.0 | |
type: number | |
int_10_11: | |
default: 1.0 | |
type: number | |
int_10_12: | |
default: 1.0 | |
type: number | |
int_10_13: | |
default: 1.0 | |
type: number | |
int_10_14: | |
default: 1.0 | |
type: number | |
int_10_15: | |
default: 1.0 | |
type: number | |
int_10_16: | |
default: 1.0 | |
type: number | |
int_10_17: | |
default: 1.0 | |
type: number | |
int_10_18: | |
default: 1.0 | |
type: number | |
int_10_19: | |
default: 1.0 | |
type: number | |
int_10_2: | |
default: N.A. | |
type: string | |
int_10_20: | |
default: 1.0 | |
type: number | |
int_10_3: | |
default: N.A. | |
type: string | |
int_10_4: | |
default: N.A. | |
type: string | |
int_10_5: | |
default: N.A. | |
type: string | |
int_10_6: | |
default: N.A. | |
type: string | |
int_10_7: | |
default: N.A. | |
type: string | |
int_10_8: | |
default: N.A. | |
type: string | |
int_10_9: | |
default: N.A. | |
type: string | |
int_11_1: | |
default: N.A. | |
type: string | |
int_11_10: | |
default: N.A. | |
type: string | |
int_11_11: | |
default: 1.0 | |
type: number | |
int_11_12: | |
default: 1.0 | |
type: number | |
int_11_13: | |
default: 1.0 | |
type: number | |
int_11_14: | |
default: 1.0 | |
type: number | |
int_11_15: | |
default: 1.0 | |
type: number | |
int_11_16: | |
default: 1.0 | |
type: number | |
int_11_17: | |
default: 1.0 | |
type: number | |
int_11_18: | |
default: 1.0 | |
type: number | |
int_11_19: | |
default: 1.0 | |
type: number | |
int_11_2: | |
default: N.A. | |
type: string | |
int_11_20: | |
default: 1.0 | |
type: number | |
int_11_3: | |
default: N.A. | |
type: string | |
int_11_4: | |
default: N.A. | |
type: string | |
int_11_5: | |
default: N.A. | |
type: string | |
int_11_6: | |
default: N.A. | |
type: string | |
int_11_7: | |
default: N.A. | |
type: string | |
int_11_8: | |
default: N.A. | |
type: string | |
int_11_9: | |
default: N.A. | |
type: string | |
int_12_1: | |
default: N.A. | |
type: string | |
int_12_10: | |
default: N.A. | |
type: string | |
int_12_11: | |
default: N.A. | |
type: string | |
int_12_12: | |
default: 1.0 | |
type: number | |
int_12_13: | |
default: 1.0 | |
type: number | |
int_12_14: | |
default: 1.0 | |
type: number | |
int_12_15: | |
default: 1.0 | |
type: number | |
int_12_16: | |
default: 1.0 | |
type: number | |
int_12_17: | |
default: 1.0 | |
type: number | |
int_12_18: | |
default: 1.0 | |
type: number | |
int_12_19: | |
default: 1.0 | |
type: number | |
int_12_2: | |
default: N.A. | |
type: string | |
int_12_20: | |
default: 1.0 | |
type: number | |
int_12_3: | |
default: N.A. | |
type: string | |
int_12_4: | |
default: N.A. | |
type: string | |
int_12_5: | |
default: N.A. | |
type: string | |
int_12_6: | |
default: N.A. | |
type: string | |
int_12_7: | |
default: N.A. | |
type: string | |
int_12_8: | |
default: N.A. | |
type: string | |
int_12_9: | |
default: N.A. | |
type: string | |
int_13_1: | |
default: N.A. | |
type: string | |
int_13_10: | |
default: N.A. | |
type: string | |
int_13_11: | |
default: N.A. | |
type: string | |
int_13_12: | |
default: N.A. | |
type: string | |
int_13_13: | |
default: 1.0 | |
type: number | |
int_13_14: | |
default: 1.0 | |
type: number | |
int_13_15: | |
default: 1.0 | |
type: number | |
int_13_16: | |
default: 1.0 | |
type: number | |
int_13_17: | |
default: 1.0 | |
type: number | |
int_13_18: | |
default: 1.0 | |
type: number | |
int_13_19: | |
default: 1.0 | |
type: number | |
int_13_2: | |
default: N.A. | |
type: string | |
int_13_20: | |
default: 1.0 | |
type: number | |
int_13_3: | |
default: N.A. | |
type: string | |
int_13_4: | |
default: N.A. | |
type: string | |
int_13_5: | |
default: N.A. | |
type: string | |
int_13_6: | |
default: N.A. | |
type: string | |
int_13_7: | |
default: N.A. | |
type: string | |
int_13_8: | |
default: N.A. | |
type: string | |
int_13_9: | |
default: N.A. | |
type: string | |
int_14_1: | |
default: N.A. | |
type: string | |
int_14_10: | |
default: N.A. | |
type: string | |
int_14_11: | |
default: N.A. | |
type: string | |
int_14_12: | |
default: N.A. | |
type: string | |
int_14_13: | |
default: N.A. | |
type: string | |
int_14_14: | |
default: 1.0 | |
type: number | |
int_14_15: | |
default: 1.0 | |
type: number | |
int_14_16: | |
default: 1.0 | |
type: number | |
int_14_17: | |
default: 1.0 | |
type: number | |
int_14_18: | |
default: 1.0 | |
type: number | |
int_14_19: | |
default: 1.0 | |
type: number | |
int_14_2: | |
default: N.A. | |
type: string | |
int_14_20: | |
default: 1.0 | |
type: number | |
int_14_3: | |
default: N.A. | |
type: string | |
int_14_4: | |
default: N.A. | |
type: string | |
int_14_5: | |
default: N.A. | |
type: string | |
int_14_6: | |
default: N.A. | |
type: string | |
int_14_7: | |
default: N.A. | |
type: string | |
int_14_8: | |
default: N.A. | |
type: string | |
int_14_9: | |
default: N.A. | |
type: string | |
int_15_10: | |
default: N.A. | |
type: string | |
int_15_11: | |
default: N.A. | |
type: string | |
int_15_12: | |
default: N.A. | |
type: string | |
int_15_13: | |
default: N.A. | |
type: string | |
int_15_14: | |
default: N.A. | |
type: string | |
int_15_15: | |
default: 1.0 | |
type: number | |
int_15_16: | |
default: 1.0 | |
type: number | |
int_15_17: | |
default: 1.0 | |
type: number | |
int_15_18: | |
default: 1.0 | |
type: number | |
int_15_19: | |
default: 1.0 | |
type: number | |
int_15_2: | |
default: N.A. | |
type: string | |
int_15_20: | |
default: 1.0 | |
type: number | |
int_15_3: | |
default: N.A. | |
type: string | |
int_15_4: | |
default: N.A. | |
type: string | |
int_15_5: | |
default: N.A. | |
type: string | |
int_15_6: | |
default: N.A. | |
type: string | |
int_15_7: | |
default: N.A. | |
type: string | |
int_15_8: | |
default: N.A. | |
type: string | |
int_15_9: | |
default: N.A. | |
type: string | |
int_16_1: | |
default: N.A. | |
type: string | |
int_16_10: | |
default: N.A. | |
type: string | |
int_16_11: | |
default: N.A. | |
type: string | |
int_16_12: | |
default: N.A. | |
type: string | |
int_16_13: | |
default: N.A. | |
type: string | |
int_16_14: | |
default: N.A. | |
type: string | |
int_16_15: | |
default: N.A. | |
type: string | |
int_16_16: | |
default: 1.0 | |
type: number | |
int_16_17: | |
default: 1.0 | |
type: number | |
int_16_18: | |
default: 1.0 | |
type: number | |
int_16_19: | |
default: 1.0 | |
type: number | |
int_16_2: | |
default: N.A. | |
type: string | |
int_16_20: | |
default: 1.0 | |
type: number | |
int_16_3: | |
default: N.A. | |
type: string | |
int_16_4: | |
default: N.A. | |
type: string | |
int_16_5: | |
default: N.A. | |
type: string | |
int_16_6: | |
default: N.A. | |
type: string | |
int_16_7: | |
default: N.A. | |
type: string | |
int_16_8: | |
default: N.A. | |
type: string | |
int_16_9: | |
default: N.A. | |
type: string | |
int_17_1: | |
default: N.A. | |
type: string | |
int_17_10: | |
default: N.A. | |
type: string | |
int_17_11: | |
default: N.A. | |
type: string | |
int_17_12: | |
default: N.A. | |
type: string | |
int_17_13: | |
default: N.A. | |
type: string | |
int_17_14: | |
default: N.A. | |
type: string | |
int_17_15: | |
default: N.A. | |
type: string | |
int_17_16: | |
default: N.A. | |
type: string | |
int_17_17: | |
default: 1.0 | |
type: number | |
int_17_18: | |
default: 1.0 | |
type: number | |
int_17_19: | |
default: 1.0 | |
type: number | |
int_17_2: | |
default: N.A. | |
type: string | |
int_17_20: | |
default: 1.0 | |
type: number | |
int_17_3: | |
default: N.A. | |
type: string | |
int_17_4: | |
default: N.A. | |
type: string | |
int_17_5: | |
default: N.A. | |
type: string | |
int_17_6: | |
default: N.A. | |
type: string | |
int_17_7: | |
default: N.A. | |
type: string | |
int_17_8: | |
default: N.A. | |
type: string | |
int_17_9: | |
default: N.A. | |
type: string | |
int_18_1: | |
default: N.A. | |
type: string | |
int_18_10: | |
default: N.A. | |
type: string | |
int_18_11: | |
default: N.A. | |
type: string | |
int_18_12: | |
default: N.A. | |
type: string | |
int_18_13: | |
default: N.A. | |
type: string | |
int_18_14: | |
default: N.A. | |
type: string | |
int_18_15: | |
default: N.A. | |
type: string | |
int_18_16: | |
default: N.A. | |
type: string | |
int_18_17: | |
default: N.A. | |
type: string | |
int_18_18: | |
default: 1.0 | |
type: number | |
int_18_19: | |
default: 1.0 | |
type: number | |
int_18_2: | |
default: N.A. | |
type: string | |
int_18_20: | |
default: 1.0 | |
type: number | |
int_18_3: | |
default: N.A. | |
type: string | |
int_18_4: | |
default: N.A. | |
type: string | |
int_18_5: | |
default: N.A. | |
type: string | |
int_18_6: | |
default: N.A. | |
type: string | |
int_18_7: | |
default: N.A. | |
type: string | |
int_18_8: | |
default: N.A. | |
type: string | |
int_18_9: | |
default: N.A. | |
type: string | |
int_19_1: | |
default: N.A. | |
type: string | |
int_19_10: | |
default: N.A. | |
type: string | |
int_19_11: | |
default: N.A. | |
type: string | |
int_19_12: | |
default: N.A. | |
type: string | |
int_19_13: | |
default: N.A. | |
type: string | |
int_19_14: | |
default: N.A. | |
type: string | |
int_19_15: | |
default: N.A. | |
type: string | |
int_19_16: | |
default: N.A. | |
type: string | |
int_19_17: | |
default: N.A. | |
type: string | |
int_19_18: | |
default: N.A. | |
type: string | |
int_19_19: | |
default: 1.0 | |
type: number | |
int_19_2: | |
default: N.A. | |
type: string | |
int_19_20: | |
default: 1.0 | |
type: number | |
int_19_3: | |
default: N.A. | |
type: string | |
int_19_4: | |
default: N.A. | |
type: string | |
int_19_5: | |
default: N.A. | |
type: string | |
int_19_6: | |
default: N.A. | |
type: string | |
int_19_7: | |
default: N.A. | |
type: string | |
int_19_8: | |
default: N.A. | |
type: string | |
int_19_9: | |
default: N.A. | |
type: string | |
int_1_1: | |
default: 1.0 | |
type: number | |
int_1_10: | |
default: 1.0 | |
type: number | |
int_1_11: | |
default: 1.0 | |
type: number | |
int_1_12: | |
default: 1.0 | |
type: number | |
int_1_13: | |
default: 1.0 | |
type: number | |
int_1_14: | |
default: 1.0 | |
type: number | |
int_1_15: | |
default: 1.0 | |
type: number | |
int_1_16: | |
default: 1.0 | |
type: number | |
int_1_17: | |
default: 1.0 | |
type: number | |
int_1_18: | |
default: 1.0 | |
type: number | |
int_1_19: | |
default: 1.0 | |
type: number | |
int_1_2: | |
default: 1.0 | |
type: number | |
int_1_20: | |
default: 1.0 | |
type: number | |
int_1_3: | |
default: 1.0 | |
type: number | |
int_1_4: | |
default: 1.0 | |
type: number | |
int_1_5: | |
default: 1.0 | |
type: number | |
int_1_6: | |
default: 1.0 | |
type: number | |
int_1_7: | |
default: 1.0 | |
type: number | |
int_1_8: | |
default: 1.0 | |
type: number | |
int_1_9: | |
default: 1.0 | |
type: number | |
int_20_1: | |
default: N.A. | |
type: string | |
int_20_10: | |
default: N.A. | |
type: string | |
int_20_11: | |
default: N.A. | |
type: string | |
int_20_12: | |
default: N.A. | |
type: string | |
int_20_13: | |
default: N.A. | |
type: string | |
int_20_14: | |
default: N.A. | |
type: string | |
int_20_15: | |
default: N.A. | |
type: string | |
int_20_16: | |
default: N.A. | |
type: string | |
int_20_17: | |
default: N.A. | |
type: string | |
int_20_18: | |
default: N.A. | |
type: string | |
int_20_19: | |
default: N.A. | |
type: string | |
int_20_2: | |
default: N.A. | |
type: string | |
int_20_20: | |
default: 1.0 | |
type: number | |
int_20_3: | |
default: N.A. | |
type: string | |
int_20_4: | |
default: N.A. | |
type: string | |
int_20_5: | |
default: N.A. | |
type: string | |
int_20_6: | |
default: N.A. | |
type: string | |
int_20_7: | |
default: N.A. | |
type: string | |
int_20_8: | |
default: N.A. | |
type: string | |
int_20_9: | |
default: N.A. | |
type: string | |
int_2_1: | |
default: N.A. | |
type: string | |
int_2_10: | |
default: 1.0 | |
type: number | |
int_2_11: | |
default: 1.0 | |
type: number | |
int_2_12: | |
default: 1.0 | |
type: number | |
int_2_13: | |
default: 1.0 | |
type: number | |
int_2_14: | |
default: 1.0 | |
type: number | |
int_2_15: | |
default: 1.0 | |
type: number | |
int_2_16: | |
default: 1.0 | |
type: number | |
int_2_17: | |
default: 1.0 | |
type: number | |
int_2_18: | |
default: 1.0 | |
type: number | |
int_2_19: | |
default: 1.0 | |
type: number | |
int_2_2: | |
default: 1.0 | |
type: number | |
int_2_20: | |
default: 1.0 | |
type: number | |
int_2_3: | |
default: 1.0 | |
type: number | |
int_2_4: | |
default: 1.0 | |
type: number | |
int_2_5: | |
default: 1.0 | |
type: number | |
int_2_6: | |
default: 1.0 | |
type: number | |
int_2_7: | |
default: 1.0 | |
type: number | |
int_2_8: | |
default: 1.0 | |
type: number | |
int_2_9: | |
default: 1.0 | |
type: number | |
int_3_1: | |
default: N.A. | |
type: string | |
int_3_10: | |
default: 1.0 | |
type: number | |
int_3_11: | |
default: 1.0 | |
type: number | |
int_3_12: | |
default: 1.0 | |
type: number | |
int_3_13: | |
default: 1.0 | |
type: number | |
int_3_14: | |
default: 1.0 | |
type: number | |
int_3_15: | |
default: 1.0 | |
type: number | |
int_3_16: | |
default: 1.0 | |
type: number | |
int_3_17: | |
default: 1.0 | |
type: number | |
int_3_18: | |
default: 1.0 | |
type: number | |
int_3_19: | |
default: 1.0 | |
type: number | |
int_3_2: | |
default: N.A. | |
type: string | |
int_3_20: | |
default: 1.0 | |
type: number | |
int_3_3: | |
default: 1.0 | |
type: number | |
int_3_4: | |
default: 1.0 | |
type: number | |
int_3_5: | |
default: 1.0 | |
type: number | |
int_3_6: | |
default: 1.0 | |
type: number | |
int_3_7: | |
default: 1.0 | |
type: number | |
int_3_8: | |
default: 1.0 | |
type: number | |
int_3_9: | |
default: 1.0 | |
type: number | |
int_4_1: | |
default: N.A. | |
type: string | |
int_4_10: | |
default: 1.0 | |
type: number | |
int_4_11: | |
default: 1.0 | |
type: number | |
int_4_12: | |
default: 1.0 | |
type: number | |
int_4_13: | |
default: 1.0 | |
type: number | |
int_4_14: | |
default: 1.0 | |
type: number | |
int_4_15: | |
default: 1.0 | |
type: number | |
int_4_16: | |
default: 1.0 | |
type: number | |
int_4_17: | |
default: 1.0 | |
type: number | |
int_4_18: | |
default: 1.0 | |
type: number | |
int_4_19: | |
default: 1.0 | |
type: number | |
int_4_2: | |
default: N.A. | |
type: string | |
int_4_20: | |
default: 1.0 | |
type: number | |
int_4_3: | |
default: N.A. | |
type: string | |
int_4_4: | |
default: 1.0 | |
type: number | |
int_4_5: | |
default: 1.0 | |
type: number | |
int_4_6: | |
default: 1.0 | |
type: number | |
int_4_7: | |
default: 1.0 | |
type: number | |
int_4_8: | |
default: 1.0 | |
type: number | |
int_4_9: | |
default: 1.0 | |
type: number | |
int_5_1: | |
default: N.A. | |
type: string | |
int_5_10: | |
default: 1.0 | |
type: number | |
int_5_11: | |
default: 1.0 | |
type: number | |
int_5_12: | |
default: 1.0 | |
type: number | |
int_5_13: | |
default: 1.0 | |
type: number | |
int_5_14: | |
default: 1.0 | |
type: number | |
int_5_15: | |
default: 1.0 | |
type: number | |
int_5_16: | |
default: 1.0 | |
type: number | |
int_5_17: | |
default: 1.0 | |
type: number | |
int_5_18: | |
default: 1.0 | |
type: number | |
int_5_19: | |
default: 1.0 | |
type: number | |
int_5_2: | |
default: N.A. | |
type: string | |
int_5_20: | |
default: 1.0 | |
type: number | |
int_5_3: | |
default: N.A. | |
type: string | |
int_5_4: | |
default: N.A. | |
type: string | |
int_5_5: | |
default: 1.0 | |
type: number | |
int_5_6: | |
default: 1.0 | |
type: number | |
int_5_7: | |
default: 1.0 | |
type: number | |
int_5_8: | |
default: 1.0 | |
type: number | |
int_5_9: | |
default: 1.0 | |
type: number | |
int_6_1: | |
default: N.A. | |
type: string | |
int_6_10: | |
default: 1.0 | |
type: number | |
int_6_11: | |
default: 1.0 | |
type: number | |
int_6_12: | |
default: 1.0 | |
type: number | |
int_6_13: | |
default: 1.0 | |
type: number | |
int_6_14: | |
default: 1.0 | |
type: number | |
int_6_15: | |
default: 1.0 | |
type: number | |
int_6_16: | |
default: 1.0 | |
type: number | |
int_6_17: | |
default: 1.0 | |
type: number | |
int_6_18: | |
default: 1.0 | |
type: number | |
int_6_19: | |
default: 1.0 | |
type: number | |
int_6_2: | |
default: N.A. | |
type: string | |
int_6_20: | |
default: 1.0 | |
type: number | |
int_6_3: | |
default: N.A. | |
type: string | |
int_6_4: | |
default: N.A. | |
type: string | |
int_6_5: | |
default: N.A. | |
type: string | |
int_6_6: | |
default: 1.0 | |
type: number | |
int_6_7: | |
default: 1.0 | |
type: number | |
int_6_8: | |
default: 1.0 | |
type: number | |
int_6_9: | |
default: 1.0 | |
type: number | |
int_7_1: | |
default: N.A. | |
type: string | |
int_7_10: | |
default: 1.0 | |
type: number | |
int_7_11: | |
default: 1.0 | |
type: number | |
int_7_12: | |
default: 1.0 | |
type: number | |
int_7_13: | |
default: 1.0 | |
type: number | |
int_7_14: | |
default: 1.0 | |
type: number | |
int_7_15: | |
default: 1.0 | |
type: number | |
int_7_16: | |
default: 1.0 | |
type: number | |
int_7_17: | |
default: 1.0 | |
type: number | |
int_7_18: | |
default: 1.0 | |
type: number | |
int_7_19: | |
default: 1.0 | |
type: number | |
int_7_2: | |
default: N.A. | |
type: string | |
int_7_20: | |
default: 1.0 | |
type: number | |
int_7_3: | |
default: N.A. | |
type: string | |
int_7_4: | |
default: N.A. | |
type: string | |
int_7_5: | |
default: N.A. | |
type: string | |
int_7_6: | |
default: N.A. | |
type: string | |
int_7_7: | |
default: 1.0 | |
type: number | |
int_7_8: | |
default: 1.0 | |
type: number | |
int_7_9: | |
default: 1.0 | |
type: number | |
int_8_1: | |
default: N.A. | |
type: string | |
int_8_10: | |
default: 1.0 | |
type: number | |
int_8_11: | |
default: 1.0 | |
type: number | |
int_8_12: | |
default: 1.0 | |
type: number | |
int_8_13: | |
default: 1.0 | |
type: number | |
int_8_14: | |
default: 1.0 | |
type: number | |
int_8_15: | |
default: 1.0 | |
type: number | |
int_8_16: | |
default: 1.0 | |
type: number | |
int_8_17: | |
default: 1.0 | |
type: number | |
int_8_18: | |
default: 1.0 | |
type: number | |
int_8_19: | |
default: 1.0 | |
type: number | |
int_8_2: | |
default: N.A. | |
type: string | |
int_8_20: | |
default: 1.0 | |
type: number | |
int_8_3: | |
default: N.A. | |
type: string | |
int_8_4: | |
default: N.A. | |
type: string | |
int_8_5: | |
default: N.A. | |
type: string | |
int_8_6: | |
default: N.A. | |
type: string | |
int_8_7: | |
default: N.A. | |
type: string | |
int_8_8: | |
default: 1.0 | |
type: number | |
int_8_9: | |
default: 1.0 | |
type: number | |
int_9_1: | |
default: N.A. | |
type: string | |
int_9_10: | |
default: 1.0 | |
type: number | |
int_9_11: | |
default: 1.0 | |
type: number | |
int_9_12: | |
default: 1.0 | |
type: number | |
int_9_13: | |
default: 1.0 | |
type: number | |
int_9_14: | |
default: 1.0 | |
type: number | |
int_9_15: | |
default: 1.0 | |
type: number | |
int_9_16: | |
default: 1.0 | |
type: number | |
int_9_17: | |
default: 1.0 | |
type: number | |
int_9_18: | |
default: 1.0 | |
type: number | |
int_9_19: | |
default: 1.0 | |
type: number | |
int_9_2: | |
default: N.A. | |
type: string | |
int_9_20: | |
default: 1.0 | |
type: number | |
int_9_3: | |
default: N.A. | |
type: string | |
int_9_4: | |
default: N.A. | |
type: string | |
int_9_5: | |
default: N.A. | |
type: string | |
int_9_6: | |
default: N.A. | |
type: string | |
int_9_7: | |
default: N.A. | |
type: string | |
int_9_8: | |
default: N.A. | |
type: string | |
int_9_9: | |
default: 1.0 | |
type: number | |
kcont: | |
default: 1.0 | |
type: number | |
keepwater: | |
default: false | |
description: TODO | |
type: boolean | |
kncs: | |
default: 1.0 | |
type: number | |
ksurf: | |
default: 1.0 | |
type: number | |
ksym: | |
default: 10.0 | |
type: number | |
ligand_param_fname: | |
default: '' | |
type: string | |
ligand_top_fname: | |
default: '' | |
type: string | |
log_level: | |
default: verbose | |
type: string | |
ncs_end1_1: | |
default: '' | |
type: string | |
ncs_end1_2: | |
default: '' | |
type: string | |
ncs_end1_3: | |
default: '' | |
type: string | |
ncs_end1_4: | |
default: '' | |
type: string | |
ncs_end1_5: | |
default: '' | |
type: string | |
ncs_end2_1: | |
default: '' | |
type: string | |
ncs_end2_2: | |
default: '' | |
type: string | |
ncs_end2_3: | |
default: '' | |
type: string | |
ncs_end2_4: | |
default: '' | |
type: string | |
ncs_end2_5: | |
default: '' | |
type: string | |
ncs_on: | |
default: false | |
description: TODO | |
type: boolean | |
ncs_seg1_1: | |
default: '' | |
type: string | |
ncs_seg1_2: | |
default: '' | |
type: string | |
ncs_seg1_3: | |
default: '' | |
type: string | |
ncs_seg1_4: | |
default: '' | |
type: string | |
ncs_seg1_5: | |
default: '' | |
type: string | |
ncs_seg2_1: | |
default: '' | |
type: string | |
ncs_seg2_2: | |
default: '' | |
type: string | |
ncs_seg2_3: | |
default: '' | |
type: string | |
ncs_seg2_4: | |
default: '' | |
type: string | |
ncs_seg2_5: | |
default: '' | |
type: string | |
ncs_sta1_1: | |
default: '' | |
type: string | |
ncs_sta1_2: | |
default: '' | |
type: string | |
ncs_sta1_3: | |
default: '' | |
type: string | |
ncs_sta1_4: | |
default: '' | |
type: string | |
ncs_sta1_5: | |
default: '' | |
type: string | |
ncs_sta2_1: | |
default: '' | |
type: string | |
ncs_sta2_2: | |
default: '' | |
type: string | |
ncs_sta2_3: | |
default: '' | |
type: string | |
ncs_sta2_4: | |
default: '' | |
type: string | |
ncs_sta2_5: | |
default: '' | |
type: string | |
ncvpart: | |
default: 2 | |
type: number | |
nfle_1: | |
default: 0 | |
type: number | |
nfle_10: | |
default: 0 | |
type: number | |
nfle_11: | |
default: 0 | |
type: number | |
nfle_12: | |
default: 0 | |
type: number | |
nfle_13: | |
default: 0 | |
type: number | |
nfle_14: | |
default: 0 | |
type: number | |
nfle_15: | |
default: 0 | |
type: number | |
nfle_16: | |
default: 0 | |
type: number | |
nfle_17: | |
default: 0 | |
type: number | |
nfle_18: | |
default: 0 | |
type: number | |
nfle_19: | |
default: 0 | |
type: number | |
nfle_2: | |
default: 0 | |
type: number | |
nfle_20: | |
default: 0 | |
type: number | |
nfle_3: | |
default: 0 | |
type: number | |
nfle_4: | |
default: 0 | |
type: number | |
nfle_5: | |
default: 0 | |
type: number | |
nfle_6: | |
default: 0 | |
type: number | |
nfle_7: | |
default: 0 | |
type: number | |
nfle_8: | |
default: 0 | |
type: number | |
nfle_9: | |
default: 0 | |
type: number | |
noecv: | |
default: false | |
description: TODO | |
type: boolean | |
nseg_1: | |
default: -1 | |
type: number | |
nseg_10: | |
default: -1 | |
type: number | |
nseg_11: | |
default: -1 | |
type: number | |
nseg_12: | |
default: -1 | |
type: number | |
nseg_13: | |
default: -1 | |
type: number | |
nseg_14: | |
default: -1 | |
type: number | |
nseg_15: | |
default: -1 | |
type: number | |
nseg_16: | |
default: -1 | |
type: number | |
nseg_17: | |
default: -1 | |
type: number | |
nseg_18: | |
default: -1 | |
type: number | |
nseg_19: | |
default: -1 | |
type: number | |
nseg_2: | |
default: -1 | |
type: number | |
nseg_20: | |
default: -1 | |
type: number | |
nseg_3: | |
default: -1 | |
type: number | |
nseg_4: | |
default: -1 | |
type: number | |
nseg_5: | |
default: -1 | |
type: number | |
nseg_6: | |
default: -1 | |
type: number | |
nseg_7: | |
default: -1 | |
type: number | |
nseg_8: | |
default: -1 | |
type: number | |
nseg_9: | |
default: -1 | |
type: number | |
numc2sym: | |
default: 0 | |
type: number | |
numc3sym: | |
default: 0 | |
type: number | |
numc4sym: | |
default: 0 | |
type: number | |
numc5sym: | |
default: 0 | |
type: number | |
numc6sym: | |
default: 0 | |
type: number | |
numncs: | |
default: 0 | |
type: number | |
nums3sym: | |
default: 0 | |
type: number | |
par_nonbonded: | |
default: OPLSX | |
type: string | |
prot_segid_1: | |
default: A | |
type: string | |
prot_segid_10: | |
default: J | |
type: string | |
prot_segid_11: | |
default: K | |
type: string | |
prot_segid_12: | |
default: L | |
type: string | |
prot_segid_13: | |
default: M | |
type: string | |
prot_segid_14: | |
default: N | |
type: string | |
prot_segid_15: | |
default: O | |
type: string | |
prot_segid_16: | |
default: P | |
type: string | |
prot_segid_17: | |
default: Q | |
type: string | |
prot_segid_18: | |
default: R | |
type: string | |
prot_segid_19: | |
default: S | |
type: string | |
prot_segid_2: | |
default: B | |
type: string | |
prot_segid_20: | |
default: T | |
type: string | |
prot_segid_3: | |
default: C | |
type: string | |
prot_segid_4: | |
default: D | |
type: string | |
prot_segid_5: | |
default: E | |
type: string | |
prot_segid_6: | |
default: F | |
type: string | |
prot_segid_7: | |
default: G | |
type: string | |
prot_segid_8: | |
default: H | |
type: string | |
prot_segid_9: | |
default: I | |
type: string | |
ranair: | |
default: false | |
description: TODO | |
type: boolean | |
s3sym_end1_1: | |
default: '' | |
type: string | |
s3sym_end1_2: | |
default: '' | |
type: string | |
s3sym_end1_3: | |
default: '' | |
type: string | |
s3sym_end1_4: | |
default: '' | |
type: string | |
s3sym_end2_1: | |
default: '' | |
type: string | |
s3sym_end2_2: | |
default: '' | |
type: string | |
s3sym_end2_3: | |
default: '' | |
type: string | |
s3sym_end2_4: | |
default: '' | |
type: string | |
s3sym_end3_1: | |
default: '' | |
type: string | |
s3sym_end3_2: | |
default: '' | |
type: string | |
s3sym_end3_3: | |
default: '' | |
type: string | |
s3sym_end3_4: | |
default: '' | |
type: string | |
s3sym_seg1_1: | |
default: '' | |
type: string | |
s3sym_seg1_2: | |
default: '' | |
type: string | |
s3sym_seg1_3: | |
default: '' | |
type: string | |
s3sym_seg1_4: | |
default: '' | |
type: string | |
s3sym_seg2_1: | |
default: '' | |
type: string | |
s3sym_seg2_2: | |
default: '' | |
type: string | |
s3sym_seg2_3: | |
default: '' | |
type: string | |
s3sym_seg2_4: | |
default: '' | |
type: string | |
s3sym_seg3_1: | |
default: '' | |
type: string | |
s3sym_seg3_2: | |
default: '' | |
type: string | |
s3sym_seg3_3: | |
default: '' | |
type: string | |
s3sym_seg3_4: | |
default: '' | |
type: string | |
s3sym_sta1_1: | |
default: '' | |
type: string | |
s3sym_sta1_2: | |
default: '' | |
type: string | |
s3sym_sta1_3: | |
default: '' | |
type: string | |
s3sym_sta1_4: | |
default: '' | |
type: string | |
s3sym_sta2_1: | |
default: '' | |
type: string | |
s3sym_sta2_2: | |
default: '' | |
type: string | |
s3sym_sta2_3: | |
default: '' | |
type: string | |
s3sym_sta2_4: | |
default: '' | |
type: string | |
s3sym_sta3_1: | |
default: '' | |
type: string | |
s3sym_sta3_2: | |
default: '' | |
type: string | |
s3sym_sta3_3: | |
default: '' | |
type: string | |
s3sym_sta3_4: | |
default: '' | |
type: string | |
sampling_factor: | |
default: 1 | |
type: number | |
shape_1: | |
default: false | |
description: TODO | |
type: boolean | |
shape_10: | |
default: false | |
description: TODO | |
type: boolean | |
shape_11: | |
default: false | |
description: TODO | |
type: boolean | |
shape_12: | |
default: false | |
description: TODO | |
type: boolean | |
shape_13: | |
default: false | |
description: TODO | |
type: boolean | |
shape_14: | |
default: false | |
description: TODO | |
type: boolean | |
shape_15: | |
default: false | |
description: TODO | |
type: boolean | |
shape_16: | |
default: false | |
description: TODO | |
type: boolean | |
shape_17: | |
default: false | |
description: TODO | |
type: boolean | |
shape_18: | |
default: false | |
description: TODO | |
type: boolean | |
shape_19: | |
default: false | |
description: TODO | |
type: boolean | |
shape_2: | |
default: false | |
description: TODO | |
type: boolean | |
shape_20: | |
default: false | |
description: TODO | |
type: boolean | |
shape_3: | |
default: false | |
description: TODO | |
type: boolean | |
shape_4: | |
default: false | |
description: TODO | |
type: boolean | |
shape_5: | |
default: false | |
description: TODO | |
type: boolean | |
shape_6: | |
default: false | |
description: TODO | |
type: boolean | |
shape_7: | |
default: false | |
description: TODO | |
type: boolean | |
shape_8: | |
default: false | |
description: TODO | |
type: boolean | |
shape_9: | |
default: false | |
description: TODO | |
type: boolean | |
ssdihed: | |
default: none | |
type: string | |
start_fle_10_1: | |
default: '' | |
type: string | |
start_fle_10_2: | |
default: '' | |
type: string | |
start_fle_10_3: | |
default: '' | |
type: string | |
start_fle_10_4: | |
default: '' | |
type: string | |
start_fle_10_5: | |
default: '' | |
type: string | |
start_fle_11_1: | |
default: '' | |
type: string | |
start_fle_11_2: | |
default: '' | |
type: string | |
start_fle_11_3: | |
default: '' | |
type: string | |
start_fle_11_4: | |
default: '' | |
type: string | |
start_fle_11_5: | |
default: '' | |
type: string | |
start_fle_12_1: | |
default: '' | |
type: string | |
start_fle_12_2: | |
default: '' | |
type: string | |
start_fle_12_3: | |
default: '' | |
type: string | |
start_fle_12_4: | |
default: '' | |
type: string | |
start_fle_12_5: | |
default: '' | |
type: string | |
start_fle_13_1: | |
default: '' | |
type: string | |
start_fle_13_2: | |
default: '' | |
type: string | |
start_fle_13_3: | |
default: '' | |
type: string | |
start_fle_13_4: | |
default: '' | |
type: string | |
start_fle_13_5: | |
default: '' | |
type: string | |
start_fle_14_1: | |
default: '' | |
type: string | |
start_fle_14_2: | |
default: '' | |
type: string | |
start_fle_14_3: | |
default: '' | |
type: string | |
start_fle_14_4: | |
default: '' | |
type: string | |
start_fle_14_5: | |
default: '' | |
type: string | |
start_fle_15_1: | |
default: '' | |
type: string | |
start_fle_15_2: | |
default: '' | |
type: string | |
start_fle_15_3: | |
default: '' | |
type: string | |
start_fle_15_4: | |
default: '' | |
type: string | |
start_fle_15_5: | |
default: '' | |
type: string | |
start_fle_16_1: | |
default: '' | |
type: string | |
start_fle_16_2: | |
default: '' | |
type: string | |
start_fle_16_3: | |
default: '' | |
type: string | |
start_fle_16_4: | |
default: '' | |
type: string | |
start_fle_16_5: | |
default: '' | |
type: string | |
start_fle_17_1: | |
default: '' | |
type: string | |
start_fle_17_2: | |
default: '' | |
type: string | |
start_fle_17_3: | |
default: '' | |
type: string | |
start_fle_17_4: | |
default: '' | |
type: string | |
start_fle_17_5: | |
default: '' | |
type: string | |
start_fle_18_1: | |
default: '' | |
type: string | |
start_fle_18_2: | |
default: '' | |
type: string | |
start_fle_18_3: | |
default: '' | |
type: string | |
start_fle_18_4: | |
default: '' | |
type: string | |
start_fle_18_5: | |
default: '' | |
type: string | |
start_fle_19_1: | |
default: '' | |
type: string | |
start_fle_19_2: | |
default: '' | |
type: string | |
start_fle_19_3: | |
default: '' | |
type: string | |
start_fle_19_4: | |
default: '' | |
type: string | |
start_fle_19_5: | |
default: '' | |
type: string | |
start_fle_1_1: | |
default: '' | |
type: string | |
start_fle_1_2: | |
default: '' | |
type: string | |
start_fle_1_3: | |
default: '' | |
type: string | |
start_fle_1_4: | |
default: '' | |
type: string | |
start_fle_1_5: | |
default: '' | |
type: string | |
start_fle_20_1: | |
default: '' | |
type: string | |
start_fle_20_2: | |
default: '' | |
type: string | |
start_fle_20_3: | |
default: '' | |
type: string | |
start_fle_20_4: | |
default: '' | |
type: string | |
start_fle_20_5: | |
default: '' | |
type: string | |
start_fle_2_1: | |
default: '' | |
type: string | |
start_fle_2_2: | |
default: '' | |
type: string | |
start_fle_2_3: | |
default: '' | |
type: string | |
start_fle_2_4: | |
default: '' | |
type: string | |
start_fle_2_5: | |
default: '' | |
type: string | |
start_fle_3_1: | |
default: '' | |
type: string | |
start_fle_3_2: | |
default: '' | |
type: string | |
start_fle_3_3: | |
default: '' | |
type: string | |
start_fle_3_4: | |
default: '' | |
type: string | |
start_fle_3_5: | |
default: '' | |
type: string | |
start_fle_4_1: | |
default: '' | |
type: string | |
start_fle_4_2: | |
default: '' | |
type: string | |
start_fle_4_3: | |
default: '' | |
type: string | |
start_fle_4_4: | |
default: '' | |
type: string | |
start_fle_4_5: | |
default: '' | |
type: string | |
start_fle_5_1: | |
default: '' | |
type: string | |
start_fle_5_2: | |
default: '' | |
type: string | |
start_fle_5_3: | |
default: '' | |
type: string | |
start_fle_5_4: | |
default: '' | |
type: string | |
start_fle_5_5: | |
default: '' | |
type: string | |
start_fle_6_1: | |
default: '' | |
type: string | |
start_fle_6_2: | |
default: '' | |
type: string | |
start_fle_6_3: | |
default: '' | |
type: string | |
start_fle_6_4: | |
default: '' | |
type: string | |
start_fle_6_5: | |
default: '' | |
type: string | |
start_fle_7_1: | |
default: '' | |
type: string | |
start_fle_7_2: | |
default: '' | |
type: string | |
start_fle_7_3: | |
default: '' | |
type: string | |
start_fle_7_4: | |
default: '' | |
type: string | |
start_fle_7_5: | |
default: '' | |
type: string | |
start_fle_8_1: | |
default: '' | |
type: string | |
start_fle_8_2: | |
default: '' | |
type: string | |
start_fle_8_3: | |
default: '' | |
type: string | |
start_fle_8_4: | |
default: '' | |
type: string | |
start_fle_8_5: | |
default: '' | |
type: string | |
start_fle_9_1: | |
default: '' | |
type: string | |
start_fle_9_2: | |
default: '' | |
type: string | |
start_fle_9_3: | |
default: '' | |
type: string | |
start_fle_9_4: | |
default: '' | |
type: string | |
start_fle_9_5: | |
default: '' | |
type: string | |
start_seg_1: | |
default: '' | |
type: string | |
start_seg_10: | |
default: '' | |
type: string | |
start_seg_10_1: | |
default: '' | |
type: string | |
start_seg_10_10: | |
default: '' | |
type: string | |
start_seg_10_2: | |
default: '' | |
type: string | |
start_seg_10_3: | |
default: '' | |
type: string | |
start_seg_10_4: | |
default: '' | |
type: string | |
start_seg_10_5: | |
default: '' | |
type: string | |
start_seg_10_6: | |
default: '' | |
type: string | |
start_seg_10_7: | |
default: '' | |
type: string | |
start_seg_10_8: | |
default: '' | |
type: string | |
start_seg_10_9: | |
default: '' | |
type: string | |
start_seg_11_1: | |
default: '' | |
type: string | |
start_seg_11_10: | |
default: '' | |
type: string | |
start_seg_11_2: | |
default: '' | |
type: string | |
start_seg_11_3: | |
default: '' | |
type: string | |
start_seg_11_4: | |
default: '' | |
type: string | |
start_seg_11_5: | |
default: '' | |
type: string | |
start_seg_11_6: | |
default: '' | |
type: string | |
start_seg_11_7: | |
default: '' | |
type: string | |
start_seg_11_8: | |
default: '' | |
type: string | |
start_seg_11_9: | |
default: '' | |
type: string | |
start_seg_12_1: | |
default: '' | |
type: string | |
start_seg_12_10: | |
default: '' | |
type: string | |
start_seg_12_2: | |
default: '' | |
type: string | |
start_seg_12_3: | |
default: '' | |
type: string | |
start_seg_12_4: | |
default: '' | |
type: string | |
start_seg_12_5: | |
default: '' | |
type: string | |
start_seg_12_6: | |
default: '' | |
type: string | |
start_seg_12_7: | |
default: '' | |
type: string | |
start_seg_12_8: | |
default: '' | |
type: string | |
start_seg_12_9: | |
default: '' | |
type: string | |
start_seg_13_1: | |
default: '' | |
type: string | |
start_seg_13_10: | |
default: '' | |
type: string | |
start_seg_13_2: | |
default: '' | |
type: string | |
start_seg_13_3: | |
default: '' | |
type: string | |
start_seg_13_4: | |
default: '' | |
type: string | |
start_seg_13_5: | |
default: '' | |
type: string | |
start_seg_13_6: | |
default: '' | |
type: string | |
start_seg_13_7: | |
default: '' | |
type: string | |
start_seg_13_8: | |
default: '' | |
type: string | |
start_seg_13_9: | |
default: '' | |
type: string | |
start_seg_14_1: | |
default: '' | |
type: string | |
start_seg_14_10: | |
default: '' | |
type: string | |
start_seg_14_2: | |
default: '' | |
type: string | |
start_seg_14_3: | |
default: '' | |
type: string | |
start_seg_14_4: | |
default: '' | |
type: string | |
start_seg_14_5: | |
default: '' | |
type: string | |
start_seg_14_6: | |
default: '' | |
type: string | |
start_seg_14_7: | |
default: '' | |
type: string | |
start_seg_14_8: | |
default: '' | |
type: string | |
start_seg_14_9: | |
default: '' | |
type: string | |
start_seg_15_1: | |
default: '' | |
type: string | |
start_seg_15_10: | |
default: '' | |
type: string | |
start_seg_15_2: | |
default: '' | |
type: string | |
start_seg_15_3: | |
default: '' | |
type: string | |
start_seg_15_4: | |
default: '' | |
type: string | |
start_seg_15_5: | |
default: '' | |
type: string | |
start_seg_15_6: | |
default: '' | |
type: string | |
start_seg_15_7: | |
default: '' | |
type: string | |
start_seg_15_8: | |
default: '' | |
type: string | |
start_seg_15_9: | |
default: '' | |
type: string | |
start_seg_16_1: | |
default: '' | |
type: string | |
start_seg_16_10: | |
default: '' | |
type: string | |
start_seg_16_2: | |
default: '' | |
type: string | |
start_seg_16_3: | |
default: '' | |
type: string | |
start_seg_16_4: | |
default: '' | |
type: string | |
start_seg_16_5: | |
default: '' | |
type: string | |
start_seg_16_6: | |
default: '' | |
type: string | |
start_seg_16_7: | |
default: '' | |
type: string | |
start_seg_16_8: | |
default: '' | |
type: string | |
start_seg_16_9: | |
default: '' | |
type: string | |
start_seg_17_1: | |
default: '' | |
type: string | |
start_seg_17_10: | |
default: '' | |
type: string | |
start_seg_17_2: | |
default: '' | |
type: string | |
start_seg_17_3: | |
default: '' | |
type: string | |
start_seg_17_4: | |
default: '' | |
type: string | |
start_seg_17_5: | |
default: '' | |
type: string | |
start_seg_17_6: | |
default: '' | |
type: string | |
start_seg_17_7: | |
default: '' | |
type: string | |
start_seg_17_8: | |
default: '' | |
type: string | |
start_seg_17_9: | |
default: '' | |
type: string | |
start_seg_18_1: | |
default: '' | |
type: string | |
start_seg_18_10: | |
default: '' | |
type: string | |
start_seg_18_2: | |
default: '' | |
type: string | |
start_seg_18_3: | |
default: '' | |
type: string | |
start_seg_18_4: | |
default: '' | |
type: string | |
start_seg_18_5: | |
default: '' | |
type: string | |
start_seg_18_6: | |
default: '' | |
type: string | |
start_seg_18_7: | |
default: '' | |
type: string | |
start_seg_18_8: | |
default: '' | |
type: string | |
start_seg_18_9: | |
default: '' | |
type: string | |
start_seg_19_1: | |
default: '' | |
type: string | |
start_seg_19_10: | |
default: '' | |
type: string | |
start_seg_19_2: | |
default: '' | |
type: string | |
start_seg_19_3: | |
default: '' | |
type: string | |
start_seg_19_4: | |
default: '' | |
type: string | |
start_seg_19_5: | |
default: '' | |
type: string | |
start_seg_19_6: | |
default: '' | |
type: string | |
start_seg_19_7: | |
default: '' | |
type: string | |
start_seg_19_8: | |
default: '' | |
type: string | |
start_seg_19_9: | |
default: '' | |
type: string | |
start_seg_1_1: | |
default: '' | |
type: string | |
start_seg_1_10: | |
default: '' | |
type: string | |
start_seg_1_2: | |
default: '' | |
type: string | |
start_seg_1_3: | |
default: '' | |
type: string | |
start_seg_1_4: | |
default: '' | |
type: string | |
start_seg_1_5: | |
default: '' | |
type: string | |
start_seg_1_6: | |
default: '' | |
type: string | |
start_seg_1_7: | |
default: '' | |
type: string | |
start_seg_1_8: | |
default: '' | |
type: string | |
start_seg_1_9: | |
default: '' | |
type: string | |
start_seg_2: | |
default: '' | |
type: string | |
start_seg_20_1: | |
default: '' | |
type: string | |
start_seg_20_10: | |
default: '' | |
type: string | |
start_seg_20_2: | |
default: '' | |
type: string | |
start_seg_20_3: | |
default: '' | |
type: string | |
start_seg_20_4: | |
default: '' | |
type: string | |
start_seg_20_5: | |
default: '' | |
type: string | |
start_seg_20_6: | |
default: '' | |
type: string | |
start_seg_20_7: | |
default: '' | |
type: string | |
start_seg_20_8: | |
default: '' | |
type: string | |
start_seg_20_9: | |
default: '' | |
type: string | |
start_seg_2_1: | |
default: '' | |
type: string | |
start_seg_2_10: | |
default: '' | |
type: string | |
start_seg_2_2: | |
default: '' | |
type: string | |
start_seg_2_3: | |
default: '' | |
type: string | |
start_seg_2_4: | |
default: '' | |
type: string | |
start_seg_2_5: | |
default: '' | |
type: string | |
start_seg_2_6: | |
default: '' | |
type: string | |
start_seg_2_7: | |
default: '' | |
type: string | |
start_seg_2_8: | |
default: '' | |
type: string | |
start_seg_2_9: | |
default: '' | |
type: string | |
start_seg_3: | |
default: '' | |
type: string | |
start_seg_3_1: | |
default: '' | |
type: string | |
start_seg_3_10: | |
default: '' | |
type: string | |
start_seg_3_2: | |
default: '' | |
type: string | |
start_seg_3_3: | |
default: '' | |
type: string | |
start_seg_3_4: | |
default: '' | |
type: string | |
start_seg_3_5: | |
default: '' | |
type: string | |
start_seg_3_6: | |
default: '' | |
type: string | |
start_seg_3_7: | |
default: '' | |
type: string | |
start_seg_3_8: | |
default: '' | |
type: string | |
start_seg_3_9: | |
default: '' | |
type: string | |
start_seg_4: | |
default: '' | |
type: string | |
start_seg_4_1: | |
default: '' | |
type: string | |
start_seg_4_10: | |
default: '' | |
type: string | |
start_seg_4_2: | |
default: '' | |
type: string | |
start_seg_4_3: | |
default: '' | |
type: string | |
start_seg_4_4: | |
default: '' | |
type: string | |
start_seg_4_5: | |
default: '' | |
type: string | |
start_seg_4_6: | |
default: '' | |
type: string | |
start_seg_4_7: | |
default: '' | |
type: string | |
start_seg_4_8: | |
default: '' | |
type: string | |
start_seg_4_9: | |
default: '' | |
type: string | |
start_seg_5: | |
default: '' | |
type: string | |
start_seg_5_1: | |
default: '' | |
type: string | |
start_seg_5_10: | |
default: '' | |
type: string | |
start_seg_5_2: | |
default: '' | |
type: string | |
start_seg_5_3: | |
default: '' | |
type: string | |
start_seg_5_4: | |
default: '' | |
type: string | |
start_seg_5_5: | |
default: '' | |
type: string | |
start_seg_5_6: | |
default: '' | |
type: string | |
start_seg_5_7: | |
default: '' | |
type: string | |
start_seg_5_8: | |
default: '' | |
type: string | |
start_seg_5_9: | |
default: '' | |
type: string | |
start_seg_6: | |
default: '' | |
type: string | |
start_seg_7: | |
default: '' | |
type: string | |
start_seg_7_1: | |
default: '' | |
type: string | |
start_seg_7_10: | |
default: '' | |
type: string | |
start_seg_7_2: | |
default: '' | |
type: string | |
start_seg_7_3: | |
default: '' | |
type: string | |
start_seg_7_4: | |
default: '' | |
type: string | |
start_seg_7_5: | |
default: '' | |
type: string | |
start_seg_7_6: | |
default: '' | |
type: string | |
start_seg_7_7: | |
default: '' | |
type: string | |
start_seg_7_8: | |
default: '' | |
type: string | |
start_seg_7_9: | |
default: '' | |
type: string | |
start_seg_8: | |
default: '' | |
type: string | |
start_seg_8_1: | |
default: '' | |
type: string | |
start_seg_8_10: | |
default: '' | |
type: string | |
start_seg_8_2: | |
default: '' | |
type: string | |
start_seg_8_3: | |
default: '' | |
type: string | |
start_seg_8_4: | |
default: '' | |
type: string | |
start_seg_8_5: | |
default: '' | |
type: string | |
start_seg_8_6: | |
default: '' | |
type: string | |
start_seg_8_7: | |
default: '' | |
type: string | |
start_seg_8_8: | |
default: '' | |
type: string | |
start_seg_8_9: | |
default: '' | |
type: string | |
start_seg_9: | |
default: '' | |
type: string | |
start_seg_9_1: | |
default: '' | |
type: string | |
start_seg_9_10: | |
default: '' | |
type: string | |
start_seg_9_2: | |
default: '' | |
type: string | |
start_seg_9_3: | |
default: '' | |
type: string | |
start_seg_9_4: | |
default: '' | |
type: string | |
start_seg_9_5: | |
default: '' | |
type: string | |
start_seg_9_6: | |
default: '' | |
type: string | |
start_seg_9_7: | |
default: '' | |
type: string | |
start_seg_9_8: | |
default: '' | |
type: string | |
start_seg_9_9: | |
default: '' | |
type: string | |
surfrest: | |
default: false | |
description: TODO | |
type: boolean | |
sym_on: | |
default: false | |
description: TODO | |
type: boolean | |
timestep: | |
default: 0.002 | |
type: number | |
tolerance: | |
default: 5 | |
type: number | |
unamb_scale: | |
default: 50 | |
type: number | |
unambig_fname: | |
default: '' | |
type: string | |
w_air: | |
default: 0.1 | |
type: number | |
w_bsa: | |
default: 0.0 | |
type: number | |
w_cdih: | |
default: 0.0 | |
type: number | |
w_dani: | |
default: 0.1 | |
type: number | |
w_deint: | |
default: 0.0 | |
type: number | |
w_desolv: | |
default: 1.0 | |
type: number | |
w_dist: | |
default: 0.1 | |
type: number | |
w_elec: | |
default: 0.2 | |
type: number | |
w_lcc: | |
default: -10000.0 | |
type: number | |
w_rg: | |
default: 1.0 | |
type: number | |
w_sani: | |
default: 0.1 | |
type: number | |
w_sym: | |
default: 0.1 | |
type: number | |
w_vdw: | |
default: 1.0 | |
type: number | |
w_vean: | |
default: 0.1 | |
type: number | |
w_xpcs: | |
default: 0.1 | |
type: number | |
w_xrdc: | |
default: 0.1 | |
type: number | |
w_zres: | |
default: 0.1 | |
type: number | |
watercoolsteps: | |
default: 500 | |
type: number | |
waterheatsteps: | |
default: 100 | |
type: number | |
watersteps: | |
default: 1250 | |
type: number | |
required: [] | |
type: object | |
tomSchema: {} | |
uiSchema: {} | |
templates: {} |
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