set SA energy to 0 if GBSAOBCForce is made w SA=None

74ef3fee · Jeff Wagner · bf7aee53 · 74ef3fee
Commit 74ef3fee authored Aug 06, 2019 by Jeff Wagner
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wrappers/python/simtk/openmm/app/internal/amber_file_parser.py ...ers/python/simtk/openmm/app/internal/amber_file_parser.py +2 -0

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--- a/wrappers/python/simtk/openmm/app/internal/amber_file_parser.py
+++ b/wrappers/python/simtk/openmm/app/internal/amber_file_parser.py
@@ -989,6 +989,8 @@ def readAmberSystem(topology, prmtop_filename=None, prmtop_loader=None, shake=No
                gb = mm.GBSAOBCForce()
                gb.setSoluteDielectric(soluteDielectric)
                gb.setSolventDielectric(solventDielectric)
+                if gbsaModel is None:
+                    gb.setSurfaceAreaEnergy(0)
        elif gbmodel == 'GBn':
            gb = customgb.GBSAGBnForce(solventDielectric, soluteDielectric, gbsaModel, cutoff, implicitSolventKappa)
        elif gbmodel == 'GBn2':