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Commit 0b460942 authored by Jason Swails's avatar Jason Swails
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Oops, finish the Amber part

parent d7e7c69e
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wrappers/python/simtk/openmm/app/internal/amber_file_parser.py
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...@@ -979,20 +979,20 @@ def readAmberSystem(topology, prmtop_filename=None, prmtop_loader=None, shake=No ...@@ -979,20 +979,20 @@ def readAmberSystem(topology, prmtop_filename=None, prmtop_loader=None, shake=No
if units.is_quantity(cutoff): if units.is_quantity(cutoff):
cutoff = cutoff.value_in_unit(units.nanometers) cutoff = cutoff.value_in_unit(units.nanometers)
if gbmodel == 'HCT': if gbmodel == 'HCT':
gb = customgb.GBSAHCTForce(solventDielectric, soluteDielectric, 'ACE', cutoff, implicitSolventKappa) gb = customgb.GBSAHCTForce(solventDielectric, soluteDielectric, gbsaModel, cutoff, implicitSolventKappa)
elif gbmodel == 'OBC1': elif gbmodel == 'OBC1':
gb = customgb.GBSAOBC1Force(solventDielectric, soluteDielectric, 'ACE', cutoff, implicitSolventKappa) gb = customgb.GBSAOBC1Force(solventDielectric, soluteDielectric, gbsaModel, cutoff, implicitSolventKappa)
elif gbmodel == 'OBC2': elif gbmodel == 'OBC2':
if implicitSolventKappa > 0: if implicitSolventKappa > 0:
gb = customgb.GBSAOBC2Force(solventDielectric, soluteDielectric, 'ACE', cutoff, implicitSolventKappa) gb = customgb.GBSAOBC2Force(solventDielectric, soluteDielectric, gbsaModel, cutoff, implicitSolventKappa)
else: else:
gb = mm.GBSAOBCForce() gb = mm.GBSAOBCForce()
gb.setSoluteDielectric(soluteDielectric) gb.setSoluteDielectric(soluteDielectric)
gb.setSolventDielectric(solventDielectric) gb.setSolventDielectric(solventDielectric)
elif gbmodel == 'GBn': elif gbmodel == 'GBn':
gb = customgb.GBSAGBnForce(solventDielectric, soluteDielectric, 'ACE', cutoff, implicitSolventKappa) gb = customgb.GBSAGBnForce(solventDielectric, soluteDielectric, gbsaModel, cutoff, implicitSolventKappa)
elif gbmodel == 'GBn2': elif gbmodel == 'GBn2':
gb = customgb.GBSAGBn2Force(solventDielectric, soluteDielectric, 'ACE', cutoff, implicitSolventKappa) gb = customgb.GBSAGBn2Force(solventDielectric, soluteDielectric, gbsaModel, cutoff, implicitSolventKappa)
else: else:
raise ValueError("Illegal value specified for implicit solvent model") raise ValueError("Illegal value specified for implicit solvent model")
if isinstance(gb, mm.GBSAOBCForce): if isinstance(gb, mm.GBSAOBCForce):
......
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