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tsoc
openmm
Commits
98c5b31b
"...tests/TestReferenceAmoebaHarmonicInPlaneAngleForce.cpp" did not exist on "2bdb84bdcdd7ff0bdf9b42dd01bf3471123a31e4"
Unverified
Commit
98c5b31b
authored
Apr 22, 2022
by
Peter Eastman
Committed by
GitHub
Apr 22, 2022
Browse files
Strip units from customgbforce args (#3579)
parent
0dab10f5
Changes
1
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wrappers/python/openmm/app/internal/customgbforces.py
wrappers/python/openmm/app/internal/customgbforces.py
+3
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wrappers/python/openmm/app/internal/customgbforces.py
View file @
98c5b31b
...
@@ -6,7 +6,7 @@ Simbios, the NIH National Center for Physics-Based Simulation of
...
@@ -6,7 +6,7 @@ Simbios, the NIH National Center for Physics-Based Simulation of
Biological Structures at Stanford, funded under the NIH Roadmap for
Biological Structures at Stanford, funded under the NIH Roadmap for
Medical Research, grant U54 GM072970. See https://simtk.org.
Medical Research, grant U54 GM072970. See https://simtk.org.
Portions copyright (c) 2012-20
16
University of Virginia and the Authors.
Portions copyright (c) 2012-20
22
University of Virginia and the Authors.
Authors: Christoph Klein, Michael R. Shirts
Authors: Christoph Klein, Michael R. Shirts
Contributors: Jason M. Swails, Peter Eastman, Justin L. MacCallum
Contributors: Jason M. Swails, Peter Eastman, Justin L. MacCallum
...
@@ -357,6 +357,8 @@ def _createEnergyTerms(force, solventDielectric, soluteDielectric, SA, cutoff, k
...
@@ -357,6 +357,8 @@ def _createEnergyTerms(force, solventDielectric, soluteDielectric, SA, cutoff, k
These are identical for all the GB models.
These are identical for all the GB models.
"""
"""
cutoff
=
strip_unit
(
cutoff
,
u
.
nanometer
)
kappa
=
strip_unit
(
kappa
,
u
.
nanometer
**-
1
)
params
=
"; solventDielectric=%.16g; soluteDielectric=%.16g; kappa=%.16g; offset=%.16g"
%
(
solventDielectric
,
soluteDielectric
,
kappa
,
offset
)
params
=
"; solventDielectric=%.16g; soluteDielectric=%.16g; kappa=%.16g; offset=%.16g"
%
(
solventDielectric
,
soluteDielectric
,
kappa
,
offset
)
if
cutoff
is
not
None
:
if
cutoff
is
not
None
:
params
+=
"; cutoff=%.16g"
%
cutoff
params
+=
"; cutoff=%.16g"
%
cutoff
...
...
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