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tsoc
openmm
Commits
80d6bd3b
Commit
80d6bd3b
authored
Apr 06, 2018
by
peastman
Browse files
CHARMM36 supports disulfide bonds
parent
31d0993f
Changes
2
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2 changed files
with
18 additions
and
1 deletion
+18
-1
wrappers/python/simtk/openmm/app/data/charmm36.xml
wrappers/python/simtk/openmm/app/data/charmm36.xml
+10
-1
wrappers/python/tests/TestForceField.py
wrappers/python/tests/TestForceField.py
+8
-0
No files found.
wrappers/python/simtk/openmm/app/data/charmm36.xml
View file @
80d6bd3b
...
...
@@ -96340,7 +96340,16 @@
<RemoveBond atomName1="PX" atomName2="O1X"/>
<RemoveBond atomName1="PX" atomName2="O2X"/>
</Patch>
</Patches>
<Patch name="DISU" residues="2">
<RemoveAtom name="1:HG1"/>
<RemoveAtom name="2:HG1"/>
<ChangeAtom charge="-0.1" name="CB" type="CT2"/>
<ChangeAtom charge="-0.08" name="SG" type="SM"/>
<AddBond atomName1="1:SG" atomName2="2:SG"/>
<ApplyToResidue name="1:CYS"/>
<ApplyToResidue name="2:CYS"/>
</Patch>
</Patches>
<HarmonicBondForce>
<Bond k="200831.99999999997" length="0.14550000000000002" type1="NH2" type2="CT1"/>
<Bond k="255223.99999999994" length="0.1375" type1="CA" type2="CAI"/>
wrappers/python/tests/TestForceField.py
View file @
80d6bd3b
...
...
@@ -845,6 +845,14 @@ class TestForceField(unittest.TestCase):
self
.
assertEqual
(
system1_indexes
,
[
51
,
56
,
54
,
55
])
self
.
assertEqual
(
system2_indexes
,
[
51
,
55
,
54
,
56
])
def
test_Disulfides
(
self
):
"""Test that various force fields handle disulfides correctly."""
pdb
=
PDBFile
(
'systems/bpti.pdb'
)
for
ff
in
[
'amber99sb.xml'
,
'amber14-all.xml'
,
'charmm36.xml'
,
'amberfb15.xml'
,
'amoeba2013.xml'
]:
forcefield
=
ForceField
(
ff
)
system
=
forcefield
.
createSystem
(
pdb
.
topology
)
class
AmoebaTestForceField
(
unittest
.
TestCase
):
"""Test the ForceField.createSystem() method with the AMOEBA forcefield."""
...
...
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