Created
September 13, 2016 05:46
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| import parmed as pmd | |
| import sander | |
| # make default pme input | |
| inp = sander.pme_input() | |
| parm_file = '../ubiquitin/prmtop' | |
| rst7_file = '../ubiquitin/restrt.save' | |
| parm = pmd.load_file(parm_file, rst7_file) | |
| with sander.setup(parm_file, parm.coordinates, parm.box, mm_options=inp): | |
| e, f = sander.energy_forces() | |
| print(e.elec) |
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