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Commit 4daa1acb authored by Peter Eastman's avatar Peter Eastman
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Fixed bugs that affected nucleotides in AMOEBA

parent fd473eea
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Showing with 2 additions and 2 deletions
wrappers/python/simtk/openmm/app/forcefield.py
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...@@ -2656,7 +2656,7 @@ class AmoebaPiTorsionGenerator: ...@@ -2656,7 +2656,7 @@ class AmoebaPiTorsionGenerator:
atom1 = bond.atom1 atom1 = bond.atom1
atom2 = bond.atom2 atom2 = bond.atom2
if (len(data.atomBonds[atom1]) == 3 and len(data.atomBonds[atom1]) == 3): if (len(data.atomBonds[atom1]) == 3 and len(data.atomBonds[atom2]) == 3):
type1 = data.atomType[data.atoms[atom1]] type1 = data.atomType[data.atoms[atom1]]
type2 = data.atomType[data.atoms[atom2]] type2 = data.atomType[data.atoms[atom2]]
...@@ -2941,7 +2941,7 @@ class AmoebaTorsionTorsionGenerator: ...@@ -2941,7 +2941,7 @@ class AmoebaTorsionTorsionGenerator:
# match in reverse order # match in reverse order
if (type5 in types1 and type4 in types2 and type3 in types3 and type2 in types4 and type1 in types5): elif (type5 in types1 and type4 in types2 and type3 in types3 and type2 in types4 and type1 in types5):
chiralAtomIndex = self.getChiralAtomIndex(data, sys, ib, ic, id) chiralAtomIndex = self.getChiralAtomIndex(data, sys, ib, ic, id)
force.addTorsionTorsion(ie, id, ic, ib, ia, chiralAtomIndex, self.gridIndex[i]) force.addTorsionTorsion(ie, id, ic, ib, ia, chiralAtomIndex, self.gridIndex[i])
......
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