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tsoc
openmm
Commits
c7efe3d4
Unverified
Commit
c7efe3d4
authored
Apr 07, 2023
by
Peter Eastman
Committed by
GitHub
Apr 07, 2023
Browse files
addMembrane() works with CustomNonbondedForce (#4025)
parent
52637a18
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wrappers/python/openmm/app/modeller.py
wrappers/python/openmm/app/modeller.py
+7
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wrappers/python/openmm/app/modeller.py
View file @
c7efe3d4
...
...
@@ -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
3
Stanford University and the Authors.
Authors: Peter Eastman
Contributors:
...
...
@@ -1470,6 +1470,12 @@ class Modeller(object):
for
j
in
scaledProteinCells
.
neighbors
(
scaledProteinPos
[
i
]):
if
j
<
i
:
f1
.
addException
(
i
+
numMembraneParticles
,
j
+
numMembraneParticles
,
0.0
,
1.0
,
0.0
)
elif
isinstance
(
f1
,
CustomNonbondedForce
):
for
i
in
range
(
numProteinParticles
):
f1
.
addParticle
(
f2
.
getParticleParameters
(
i
))
for
j
in
scaledProteinCells
.
neighbors
(
scaledProteinPos
[
i
]):
if
j
<
i
:
f1
.
addExclusion
(
i
+
numMembraneParticles
,
j
+
numMembraneParticles
)
if
nonbonded
is
None
:
raise
ValueError
(
'The ForceField does not specify a NonbondedForce'
)
mergedPositions
=
membranePos
+
scaledProteinPos
...
...
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