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tsoc
openmm
Commits
c92dfe31
Commit
c92dfe31
authored
Jun 19, 2016
by
Justin MacCallum
Browse files
Fixed bug with OBC2 and finalize
parent
31a9036a
Changes
1
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wrappers/python/simtk/openmm/app/internal/amber_file_parser.py
...ers/python/simtk/openmm/app/internal/amber_file_parser.py
+6
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wrappers/python/simtk/openmm/app/internal/amber_file_parser.py
View file @
c92dfe31
...
...
@@ -1019,8 +1019,13 @@ def readAmberSystem(topology, prmtop_filename=None, prmtop_loader=None, shake=No
gb_parm
[
2
],
gb_parm
[
3
],
gb_parm
[
4
]])
else
:
gb
.
addParticle
([
charge
,
gb_parm
[
0
],
gb_parm
[
1
]])
# OBC2 with kappa == 0 uses mm.GBSAOBC2Force, which doesn't have
# a finalize method
if
not
(
gbmodel
==
'OBC2'
and
implicitSolventKappa
==
0.
):
gb
.
finalize
()
system
.
addForce
(
gb
)
if
nonbondedMethod
==
'NoCutoff'
:
gb
.
setNonbondedMethod
(
mm
.
NonbondedForce
.
NoCutoff
)
elif
nonbondedMethod
==
'CutoffNonPeriodic'
:
...
...
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