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tsoc
openmm
Commits
1f4451ec
Commit
1f4451ec
authored
Mar 29, 2020
by
Charlles Abreu
Browse files
Metadynamics force assigned to available force group with largest index
parent
be9c2e25
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wrappers/python/simtk/openmm/app/metadynamics.py
wrappers/python/simtk/openmm/app/metadynamics.py
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wrappers/python/simtk/openmm/app/metadynamics.py
View file @
1f4451ec
...
...
@@ -350,7 +350,8 @@ class WellTemperedMetadynamics(Metadynamics):
else
:
raise
ValueError
(
'Metadynamics requires 1, 2, or 3 collective variables'
)
self
.
_force
.
addTabulatedFunction
(
'table'
,
self
.
_table
)
self
.
_force
.
setForceGroup
(
31
)
freeGroups
=
set
(
range
(
32
))
-
set
(
force
.
getForceGroup
()
for
force
in
system
.
getForces
())
self
.
_force
.
setForceGroup
(
max
(
freeGroups
))
system
.
addForce
(
self
.
_force
)
self
.
_syncWithDisk
()
...
...
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