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tsoc
openmm
Commits
30cac992
"vscode:/vscode.git/clone" did not exist on "762d822e14135dabdfa9e6468f2a20a4b0466bf4"
Commit
30cac992
authored
Jun 04, 2020
by
peastman
Browse files
Don't mark Drude particles as deuterium
parent
12f17a6c
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-2
wrappers/python/simtk/openmm/app/pdbfile.py
wrappers/python/simtk/openmm/app/pdbfile.py
+4
-2
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wrappers/python/simtk/openmm/app/pdbfile.py
View file @
30cac992
...
@@ -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
18
Stanford University and the Authors.
Portions copyright (c) 2012-20
20
Stanford University and the Authors.
Authors: Peter Eastman
Authors: Peter Eastman
Contributors:
Contributors:
...
@@ -139,8 +139,10 @@ class PDBFile(object):
...
@@ -139,8 +139,10 @@ class PDBFile(object):
element
=
elem
.
potassium
element
=
elem
.
potassium
elif
upper
.
startswith
(
'ZN'
):
elif
upper
.
startswith
(
'ZN'
):
element
=
elem
.
zinc
element
=
elem
.
zinc
elif
(
len
(
residue
)
==
1
and
upper
.
startswith
(
'CA'
)
)
:
elif
len
(
residue
)
==
1
and
upper
.
startswith
(
'CA'
):
element
=
elem
.
calcium
element
=
elem
.
calcium
elif
upper
.
startswith
(
'D'
)
and
any
(
a
.
name
==
atomName
[
1
:]
for
a
in
residue
.
iter_atoms
()):
pass
# A Drude particle
else
:
else
:
try
:
try
:
element
=
elem
.
get_by_symbol
(
upper
[
0
])
element
=
elem
.
get_by_symbol
(
upper
[
0
])
...
...
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