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tsoc
openmm
Commits
6f26c4c5
Commit
6f26c4c5
authored
Nov 14, 2017
by
peastman
Browse files
Added PDB files for POPC and POPE
parent
18295108
Changes
3
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3 changed files
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84105 additions
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1 deletion
+84105
-1
wrappers/python/simtk/openmm/app/data/POPC.pdb
wrappers/python/simtk/openmm/app/data/POPC.pdb
+43396
-0
wrappers/python/simtk/openmm/app/data/POPE.pdb
wrappers/python/simtk/openmm/app/data/POPE.pdb
+40708
-0
wrappers/python/simtk/openmm/app/modeller.py
wrappers/python/simtk/openmm/app/modeller.py
+1
-1
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wrappers/python/simtk/openmm/app/data/POPC.pdb
0 → 100644
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6f26c4c5
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wrappers/python/simtk/openmm/app/data/POPE.pdb
0 → 100644
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6f26c4c5
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wrappers/python/simtk/openmm/app/modeller.py
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6f26c4c5
...
@@ -1325,7 +1325,7 @@ class Modeller(object):
...
@@ -1325,7 +1325,7 @@ class Modeller(object):
# Create a System for the lipids, then add in the protein as stationary particles.
# Create a System for the lipids, then add in the protein as stationary particles.
system
=
forcefield
.
createSystem
(
membraneTopology
,
nonbondedMethod
=
CutoffPeriodic
)
system
=
forcefield
.
createSystem
(
membraneTopology
,
nonbondedMethod
=
CutoffPeriodic
)
proteinSystem
=
forcefield
.
createSystem
(
self
.
topology
,
nonbondedMethod
=
CutoffPeriodic
)
proteinSystem
=
forcefield
.
createSystem
(
self
.
topology
,
nonbondedMethod
=
Cutoff
Non
Periodic
)
numMembraneParticles
=
system
.
getNumParticles
()
numMembraneParticles
=
system
.
getNumParticles
()
numProteinParticles
=
proteinSystem
.
getNumParticles
()
numProteinParticles
=
proteinSystem
.
getNumParticles
()
for
i
in
range
(
numProteinParticles
):
for
i
in
range
(
numProteinParticles
):
...
...
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