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tsoc
openmm
Commits
39267487
Commit
39267487
authored
Dec 14, 2012
by
Peter Eastman
Browse files
Minor fixes
parent
d71e72fd
Changes
2
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2 changed files
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2 additions
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2 deletions
+2
-2
wrappers/python/simtk/openmm/app/amberprmtopfile.py
wrappers/python/simtk/openmm/app/amberprmtopfile.py
+1
-1
wrappers/python/simtk/openmm/app/forcefield.py
wrappers/python/simtk/openmm/app/forcefield.py
+1
-1
No files found.
wrappers/python/simtk/openmm/app/amberprmtopfile.py
View file @
39267487
...
@@ -94,7 +94,7 @@ class AmberPrmtopFile(object):
...
@@ -94,7 +94,7 @@ class AmberPrmtopFile(object):
try
:
try
:
element
=
elem
.
get_by_symbol
(
atomName
[
0
])
element
=
elem
.
get_by_symbol
(
atomName
[
0
])
except
KeyError
:
except
KeyError
:
pass
element
=
None
top
.
addAtom
(
atomName
,
element
,
r
)
top
.
addAtom
(
atomName
,
element
,
r
)
# Add bonds to the topology
# Add bonds to the topology
...
...
wrappers/python/simtk/openmm/app/forcefield.py
View file @
39267487
...
@@ -249,7 +249,7 @@ class ForceField(object):
...
@@ -249,7 +249,7 @@ class ForceField(object):
- nonbondedMethod (object=NoCutoff) The method to use for nonbonded interactions. Allowed values are
- nonbondedMethod (object=NoCutoff) The method to use for nonbonded interactions. Allowed values are
NoCutoff, CutoffNonPeriodic, CutoffPeriodic, Ewald, or PME.
NoCutoff, CutoffNonPeriodic, CutoffPeriodic, Ewald, or PME.
- nonbondedCutoff (distance=1*nanometer) The cutoff distance to use for nonbonded interactions
- nonbondedCutoff (distance=1*nanometer) The cutoff distance to use for nonbonded interactions
- constraints (object=None) Specifies which bonds angles should be implemented with constraints.
- constraints (object=None) Specifies which bonds
and
angles should be implemented with constraints.
Allowed values are None, HBonds, AllBonds, or HAngles.
Allowed values are None, HBonds, AllBonds, or HAngles.
- rigidWater (boolean=True) If true, water molecules will be fully rigid regardless of the value passed for the constraints argument
- rigidWater (boolean=True) If true, water molecules will be fully rigid regardless of the value passed for the constraints argument
- removeCMMotion (boolean=True) If true, a CMMotionRemover will be added to the System
- removeCMMotion (boolean=True) If true, a CMMotionRemover will be added to the System
...
...
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