Fix TolueneImplicitOBC2
@@ -1984,7 +1984,7 @@ class AbsoluteAlchemicalFactory(object):
"""
# This feature is incompletely implemented, so raise an exception.
if len(alchemical_region) > 1:
- raise NotImplemented("Multiple regions does not work with AmoebaMultipoleForce")
+ raise NotImplemented("Multiple regions does not work with AmoebaVdwForce")
else:
alchemical_region = alchemical_region[0]
raise NotImplemented('Alchemical modification of Amoeba VdW Forces is not supported.')
@@ -2037,7 +2037,7 @@ class AbsoluteAlchemicalFactory(object):
return [softcore_force]
@staticmethod
- def _alchemically_modify_GBSAOBCForce(reference_force, alchemical_region, sasa_model='ACE', _=None):
+ def _alchemically_modify_GBSAOBCForce(reference_force, alchemical_region, _, sasa_model='ACE'):
"""Create alchemically-modified version of GBSAOBCForce.
Parameters
@@ -2062,7 +2062,7 @@ class AbsoluteAlchemicalFactory(object):
"""
if len(alchemical_region) > 1:
- raise NotImplemented("Multiple regions does not work with AmoebaMultipoleForce")
+ raise NotImplemented("Multiple regions does not work with GBSAOBCForce")
else:
alchemical_region = alchemical_region[0]
@@ -2097,6 +2097,7 @@ class AbsoluteAlchemicalFactory(object):
"psi=I*or; or=radius-offset", openmm.CustomGBForce.SingleParticle)
custom_force.addEnergyTerm("-0.5*138.935485*(1/soluteDielectric-1/solventDielectric)*(lambda_electrostatics*alchemical+(1-alchemical))*charge^2/B", openmm.CustomGBForce.SingleParticle)
+ print(sasa_model)
if sasa_model == 'ACE':
custom_force.addEnergyTerm("(lambda_electrostatics*alchemical+(1-alchemical))*28.3919551*(radius+0.14)^2*(radius/B)^6", openmm.CustomGBForce.SingleParticle)
@@ -2156,7 +2157,7 @@ class AbsoluteAlchemicalFactory(object):
"""
if len(alchemical_region) > 1:
- raise NotImplemented("Multiple regions does not work with AmoebaMultipoleForce")
+ raise NotImplemented("Multiple regions does not work with CustomGBForce")
else:
alchemical_region = alchemical_region[0]
