pele.amber.openmm_potential

Module source

Wrapper for OpenMM Amber potential.

To be consistent with GMIN, units are kcal/mol and angstroms

Requires:

coords.inpcrd and coords.prmtop

class pele.amber.openmm_potential.OpenMMAmberPotential

Source

class OpenMMAmberPotential(BasePotential):

OpenMM

V(r) = Amber

OpenMMAmberPotential.copyToLocalCoords()

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def copyToLocalCoords(self, coords):

copy to local coords – deprecated

OpenMMAmberPotential.getEnergy()

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def getEnergy(self, coords):

returns energy in kcal/mol

OpenMMAmberPotential.getEnergyGradient()

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def getEnergyGradient(self, coords):

returns energy and gradient in kcal/mol and kcal/mol/angstrom