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tsoc
openmm
Commits
89a564ff
"platforms/opencl/include/OpenCLSort.h" did not exist on "b1a2221493b2563ec2d3351adc1e39c7b67a0cb6"
Commit
89a564ff
authored
Jan 13, 2017
by
davidlmobley
Browse files
Fix handling of scientific notation in GROMACS top file for torsion field 7
parent
9500f3af
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wrappers/python/simtk/openmm/app/gromacstopfile.py
wrappers/python/simtk/openmm/app/gromacstopfile.py
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wrappers/python/simtk/openmm/app/gromacstopfile.py
View file @
89a564ff
...
...
@@ -772,7 +772,7 @@ class GromacsTopFile(object):
if
periodic
is
None
:
periodic
=
mm
.
PeriodicTorsionForce
()
sys
.
addForce
(
periodic
)
periodic
.
addTorsion
(
baseAtomIndex
+
atoms
[
0
],
baseAtomIndex
+
atoms
[
1
],
baseAtomIndex
+
atoms
[
2
],
baseAtomIndex
+
atoms
[
3
],
int
(
params
[
7
]),
float
(
params
[
5
])
*
degToRad
,
k
)
periodic
.
addTorsion
(
baseAtomIndex
+
atoms
[
0
],
baseAtomIndex
+
atoms
[
1
],
baseAtomIndex
+
atoms
[
2
],
baseAtomIndex
+
atoms
[
3
],
int
(
float
(
params
[
7
])
)
,
float
(
params
[
5
])
*
degToRad
,
k
)
elif
dihedralType
==
'2'
:
# Harmonic torsion
k
=
float
(
params
[
6
])
...
...
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