Skip to content
GitLab
Menu
Projects
Groups
Snippets
Loading...
Help
Help
Support
Community forum
Keyboard shortcuts
?
Submit feedback
Contribute to GitLab
Sign in
Toggle navigation
Menu
Open sidebar
tsoc
openmm
Commits
89a564ff
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
Changes
1
Hide whitespace changes
Inline
Side-by-side
Showing
1 changed file
with
1 addition
and
1 deletion
+1
-1
wrappers/python/simtk/openmm/app/gromacstopfile.py
wrappers/python/simtk/openmm/app/gromacstopfile.py
+1
-1
No files found.
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
])
...
...
Write
Preview
Markdown
is supported
0%
Try again
or
attach a new file
.
Attach a file
Cancel
You are about to add
0
people
to the discussion. Proceed with caution.
Finish editing this message first!
Cancel
Please
register
or
sign in
to comment