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tsoc
openmm
Commits
d47cb004
Commit
d47cb004
authored
Jul 17, 2014
by
Jason Swails
Browse files
Pass the custom force particle as a tuple of 1 parameter, rather than just as a
single parameter.
parent
8dda27f7
Changes
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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 @
d47cb004
...
...
@@ -1332,7 +1332,7 @@ class CharmmPsfFile(object):
cforce
.
setUseSwitchingFunction
(
True
)
cforce
.
setSwitchingDistance
(
switchDistance
)
for
i
in
lj_idx_list
:
cforce
.
addParticle
(
i
-
1
)
# adjust for indexing from 0
cforce
.
addParticle
(
(
i
-
1
,)
)
# adjust for indexing from 0
# Add 1-4 interactions
excluded_atom_pairs
=
set
()
# save these pairs so we don't zero them out
...
...
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