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hainm/pysander_pytraj_09132016.py

Created September 13, 2016 05:46
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pysander_pytraj_09132016.py
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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