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tsoc
openmm
Commits
967d89c8
Unverified
Commit
967d89c8
authored
Apr 09, 2024
by
Peter Eastman
Committed by
GitHub
Apr 09, 2024
Browse files
Fixed error when using both CustomNonbondedForce and LennardJonesForce (#4508)
parent
ea4b6872
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wrappers/python/openmm/app/forcefield.py
wrappers/python/openmm/app/forcefield.py
+4
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wrappers/python/openmm/app/forcefield.py
View file @
967d89c8
...
...
@@ -6,7 +6,7 @@ Simbios, the NIH National Center for Physics-Based Simulation of
Biological Structures at Stanford, funded under the NIH Roadmap for
Medical Research, grant U54 GM072970. See https://simtk.org.
Portions copyright (c) 2012-202
2
Stanford University and the Authors.
Portions copyright (c) 2012-202
4
Stanford University and the Authors.
Authors: Peter Eastman, Mark Friedrichs
Contributors:
...
...
@@ -3010,8 +3010,9 @@ class CustomNonbondedGenerator(object):
# Create the exclusions.
bondIndices
=
_findBondsForExclusions
(
data
,
sys
)
nonbonded
=
[
f
for
f
in
sys
.
getForces
()
if
isinstance
(
f
,
mm
.
CustomNonbondedForce
)][
0
]
nonbonded
.
createExclusionsFromBonds
(
bondIndices
,
self
.
bondCutoff
)
for
f
in
sys
.
getForces
():
if
isinstance
(
f
,
mm
.
CustomNonbondedForce
)
and
f
.
getEnergyFunction
()
==
self
.
energy
:
f
.
createExclusionsFromBonds
(
bondIndices
,
self
.
bondCutoff
)
parsers
[
"CustomNonbondedForce"
]
=
CustomNonbondedGenerator
.
parseElement
...
...
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