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Commit cd391b1b authored by Stephen Constable's avatar Stephen Constable
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parent 30fc8eb1
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wrappers/python/simtk/openmm/app/gromacstopfile.py
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...@@ -570,6 +570,7 @@ class GromacsTopFile(object): ...@@ -570,6 +570,7 @@ class GromacsTopFile(object):
The solvent dielectric constant to use in the implicit solvent The solvent dielectric constant to use in the implicit solvent
model. model.
ewaldErrorTolerance : float=0.0005 ewaldErrorTolerance : float=0.0005
The error tolerance to use if nonbondedMethod is Ewald, PME or LJPME.
removeCMMotion : boolean=True removeCMMotion : boolean=True
If true, a CMMotionRemover will be added to the System If true, a CMMotionRemover will be added to the System
hydrogenMass : mass=None hydrogenMass : mass=None
...@@ -918,6 +919,8 @@ class GromacsTopFile(object): ...@@ -918,6 +919,8 @@ class GromacsTopFile(object):
ff.LJPME:mm.NonbondedForce.LJPME} ff.LJPME:mm.NonbondedForce.LJPME}
nb.setNonbondedMethod(methodMap[nonbondedMethod]) nb.setNonbondedMethod(methodMap[nonbondedMethod])
nb.setCutoffDistance(nonbondedCutoff) nb.setCutoffDistance(nonbondedCutoff)
if self._defaults[1] == '2':
nb.setEwaldErrorTolerance(ewaldErrorTolerance)
# Adjust masses. # Adjust masses.
......
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