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tsoc
openmm
Commits
cd391b1b
Commit
cd391b1b
authored
Mar 31, 2017
by
Stephen Constable
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Initial Commit(2)
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parent
30fc8eb1
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wrappers/python/simtk/openmm/app/gromacstopfile.py
wrappers/python/simtk/openmm/app/gromacstopfile.py
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wrappers/python/simtk/openmm/app/gromacstopfile.py
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cd391b1b
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@@ -570,6 +570,7 @@ class GromacsTopFile(object):
The solvent dielectric constant to use in the implicit solvent
model.
ewaldErrorTolerance : float=0.0005
The error tolerance to use if nonbondedMethod is Ewald, PME or LJPME.
removeCMMotion : boolean=True
If true, a CMMotionRemover will be added to the System
hydrogenMass : mass=None
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@@ -918,6 +919,8 @@ class GromacsTopFile(object):
ff
.
LJPME
:
mm
.
NonbondedForce
.
LJPME
}
nb
.
setNonbondedMethod
(
methodMap
[
nonbondedMethod
])
nb
.
setCutoffDistance
(
nonbondedCutoff
)
if
self
.
_defaults
[
1
]
==
'2'
:
nb
.
setEwaldErrorTolerance
(
ewaldErrorTolerance
)
# Adjust masses.
...
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