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tsoc
openmm
Commits
ce661524
Commit
ce661524
authored
Jan 01, 2016
by
Jason Swails
Browse files
Fix some forgotten references.
parent
233b9694
Changes
1
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wrappers/python/simtk/openmm/app/internal/customgbforces.py
wrappers/python/simtk/openmm/app/internal/customgbforces.py
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wrappers/python/simtk/openmm/app/internal/customgbforces.py
View file @
ce661524
...
@@ -288,9 +288,9 @@ def _mbondi_radii(topology):
...
@@ -288,9 +288,9 @@ def _mbondi_radii(topology):
def
_mbondi2_radii
(
topology
):
def
_mbondi2_radii
(
topology
):
""" Sets the mbondi2 radii """
""" Sets the mbondi2 radii """
radii
=
[
0.0
for
atom
in
a
to
m_list
]
radii
=
[
0.0
for
atom
in
to
pology
.
getAtoms
()
]
all_bonds
=
_get_bonded_atom_list
(
topology
)
all_bonds
=
_get_bonded_atom_list
(
topology
)
for
i
,
atom
in
enumerate
(
a
to
m_list
):
for
i
,
atom
in
enumerate
(
to
pology
.
getAtoms
()
):
# Radius of H atom depends on element it is bonded to
# Radius of H atom depends on element it is bonded to
if
atom
.
element
in
(
E
.
hydrogen
,
E
.
deuterium
):
if
atom
.
element
in
(
E
.
hydrogen
,
E
.
deuterium
):
bondeds
=
all_bonds
[
atom
]
bondeds
=
all_bonds
[
atom
]
...
...
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