Commit 80d6bd3b authored by peastman's avatar peastman
Browse files

CHARMM36 supports disulfide bonds

parent 31d0993f
......@@ -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"/>
......@@ -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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