parmed.tools.simulations.sanderapi module

This module contains functionality needed to compute energies and forces with the sander-Python bindings

parmed.tools.simulations.sanderapi.energy(parm, args, output=<_io.TextIOWrapper name='<stdout>' mode='w' encoding='UTF-8'>)

Compute a single-point energy using sander and print the result to the desired output

Parameters

parmStructure

argsArgumentList

outputfile handler, default sys.stdout

parmed.tools.simulations.sanderapi.minimize(parm, igb, saltcon, cutoff, tol, maxcyc, disp=True, callback=None)

Minimizes a snapshot. Use the existing System if it exists