Fix bug in alchemical_bonds=True use
@@ -758,7 +758,7 @@ class AbsoluteAlchemicalFactory(object):
# Process reference torsions.
for bond_index in range(reference_force.getNumBonds()):
# Retrieve parameters.
- [particle1, particle2, particle3, theta0, K] = reference_force.getBondParameters(bond_index)
+ [particle1, particle2, theta0, K] = reference_force.getBondParameters(bond_index)
if bond_index in self.alchemical_bonds:
# Alchemically modified torsion.
custom_force.addBond(particle1, particle2, particle3, [theta0, K])
@@ -1400,4 +1400,3 @@ class AbsoluteAlchemicalFactory(object):
return True
return False
-
