Created
August 16, 2015 15:42
-
-
Save amn41/c153c315c8a8d9bbd406 to your computer and use it in GitHub Desktop.
sample parameters for polarisable models
This file contains hidden or bidirectional Unicode text that may be interpreted or compiled differently than what appears below. To review, open the file in an editor that reveals hidden Unicode characters.
Learn more about bidirectional Unicode characters
| <Multipoles_Potentials> | |
| <Multipoles_params n_types="0" n_monomer_types="2" cutoff="10.0" method="direct" label="default" damping="erf" polarisation="none" intermolecular_only="T"> | |
| <monomer type='1' species='h2o' n_sites='3' signature="8_1_1" monomer_cutoff="2.0" > | |
| <per_site_data monomer="1" site='1' pos_type="atom" atomic_num="8" charge_method="FIXED" charge="-0.7" pol_alpha="0.0" damp_rad="1.0"/> | |
| <per_site_data monomer="1" site='2' pos_type="atom" atomic_num="1" charge_method="FIXED" charge="0.35" pol_alpha="0.0" damp_rad="1.0"/> | |
| <per_site_data monomer="1" site='3' pos_type="atom" atomic_num="1" charge_method="FIXED" charge="0.35" pol_alpha="0.0" damp_rad="1.0"/> | |
| </monomer> | |
| <monomer type='2' species='ch4' n_sites='5' signature="6_1_1_1_1" monomer_cutoff="2.0" > | |
| <per_site_data monomer="2" site='1' pos_type="atom" atomic_num="6" charge_method="FIXED" charge="0.2" pol_alpha="0.0" damp_rad="1.0"/> | |
| <per_site_data monomer="2" site='2' pos_type="atom" atomic_num="1" charge_method="FIXED" charge="-0.05" pol_alpha="0.0" damp_rad="1.0"/> | |
| <per_site_data monomer="2" site='3' pos_type="atom" atomic_num="1" charge_method="FIXED" charge="-0.05" pol_alpha="0.0" damp_rad="1.0"/> | |
| <per_site_data monomer="2" site='4' pos_type="atom" atomic_num="1" charge_method="FIXED" charge="-0.05" pol_alpha="0.0" damp_rad="1.0"/> | |
| <per_site_data monomer="2" site='5' pos_type="atom" atomic_num="1" charge_method="FIXED" charge="-0.05" pol_alpha="0.0" damp_rad="1.0"/> | |
| </monomer> | |
| </Multipoles_params> | |
| </Multipoles_Potentials> |
Sign up for free
to join this conversation on GitHub.
Already have an account?
Sign in to comment