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tsoc
openmm
Commits
31f7f355
Commit
31f7f355
authored
Aug 17, 2018
by
huangj
Browse files
Add excetion parameters into NBThole so all nonbonded forces have identical exclusions.
parent
ba8c16da
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wrappers/python/simtk/openmm/app/charmmpsffile.py
wrappers/python/simtk/openmm/app/charmmpsffile.py
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wrappers/python/simtk/openmm/app/charmmpsffile.py
View file @
31f7f355
...
...
@@ -1412,6 +1412,10 @@ class CharmmPsfFile(object):
ii
,
jj
,
q
,
eps
,
sig
=
force
.
getExceptionParameters
(
i
)
cforce
.
addExclusion
(
ii
,
jj
)
system
.
addForce
(
cforce
)
if
has_drude_particle
and
has_nbthole_terms
:
for
i
in
range
(
force
.
getNumExceptions
()):
ii
,
jj
,
q
,
eps
,
sig
=
force
.
getExceptionParameters
(
i
)
nbtforce
.
addExclusion
(
ii
,
jj
)
# Add GB model if we're doing one
if
implicitSolvent
is
not
None
:
...
...
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