pyopenmm - Revision 998: /trunk/test/system-tests/systems

• ..
• 1PLXImplicit.pos
• 1PLXImplicit.xml
• 1PLXImplicit_CustomAngleForceTest_1.xml
• 1PLXImplicit_CustomBondForceTest_1.xml
• 1PLXImplicit_CustomGbsaForceNoCutoffTest_1.xml
• 1PLXImplicit_CustomGbsaForceNonPeriodicCutoffTest_1.xml
• 1PLXImplicit_CustomGbsaForcePeriodicCutoffTest_1.xml
• 1PLXImplicit_CustomTorsionForceTest_1.xml
• 1PLXImplicit_GbsaObcForceCutoffNonPeriodicTest.xml
• 1PLXImplicit_GbsaObcForceCutoffPeriodicTest.xml
• 1PLXImplicit_GbsaObcForceEnergyGradientCutoffNonPeriodicTest.xml
• 1PLXImplicit_GbsaObcForceEnergyGradientCutoffPeriodicTest.xml
• 1PLXImplicit_GbsaObcForceEnergyGradientNoCutoffTest.xml
• 1PLXImplicit_GbsaObcForceNoCutoffTest.xml
• 1PLXImplicit_HarmonicAngleForceEnergyGradientTest.xml
• 1PLXImplicit_HarmonicAngleForceTest.xml
• 1PLXImplicit_HarmonicBondForceEnergyGradientTest.xml
• 1PLXImplicit_HarmonicBondForceTest.xml
• 1PLXImplicit_NonbondedForceEnergyGradientNoCutoffTest.xml
• 1PLXImplicit_NonbondedForceNoCutoffTest.xml
• 1PLXImplicit_PeriodicTorsionForceEnergyGradientTest.xml
• 1PLXImplicit_PeriodicTorsionForceTest.xml
• 1PLXImplicit_RBTorsionForceEnergyGradientTest.xml
• 1PLXImplicit_RBTorsionForceTest.xml
• 1notGbviImplicit.pos
• 1notGbviImplicit_GbviForceEnergyGradientNoCutoffTest.xml
• 1notGbviImplicit_GbviForceNoCutoffTest.xml
• 1ubqFH.pos
• 1ubqFH_GBVI_AllBonds_NonRigid.xml
• 1ubqFH_GBVI_HBonds_NonRigid.xml
• 1ubqFH_GBVI_None_NonRigid.xml
• 1ubqFH_GBVI_initial.pdb
• 1yrf.pos
• 1yrf_GBVI_AllBonds_NonRigid.xml
• 1yrf_GBVI_HBonds_NonRigid.xml
• 1yrf_GBVI_MCMC_v1.xml
• 1yrf_GBVI_NonbondedTest.xml
• 1yrf_GBVI_None_NonRigid.xml
• 1yrf_GBVI_None_NonRigid.xmlLaBute
• 1yrf_GBVI_None_NonRigid.xmlOrig
• 1yrf_GBVI_None_NonRigid.xmlRigged
• 1yrf_GBVI_None_NonRigidLabute.txtOld
• 1yrf_GBVI_None_NonRigidLabute.txtOrig
• 1yrf_GBVI_None_NonRigidLabute.xml
• 1yrf_GBVI_TestLabute.xml
• 1yrf_GBVI_initial.pdb
• 1yrf_OBC_None_NonRigid.xml
• 1yrf_OBC_initial.pdb
• 6TNAImplicit.pos
• 6TNAImplicit.xml
• 6TNAImplicit_CustomAngleForceTest_1.xml
• 6TNAImplicit_CustomBondForceTest_1.xml
• 6TNAImplicit_CustomGbsaForceNoCutoffTest_1.xml
• 6TNAImplicit_CustomGbsaForceNonPeriodicCutoffTest_1.xml
• 6TNAImplicit_CustomGbsaForcePeriodicCutoffTest_1.xml
• 6TNAImplicit_CustomTorsionForceTest_1.xml
• 6TNAImplicit_GbsaObcForceCutoffNonPeriodicTest.xml
• 6TNAImplicit_GbsaObcForceCutoffPeriodicTest.xml
• 6TNAImplicit_GbsaObcForceEnergyGradientCutoffNonPeriodicTest.xml
• 6TNAImplicit_GbsaObcForceEnergyGradientCutoffPeriodicTest.xml
• 6TNAImplicit_GbsaObcForceEnergyGradientNoCutoffTest.xml
• 6TNAImplicit_GbsaObcForceNoCutoffTest.xml
• 6TNAImplicit_HarmonicAngleForceEnergyGradientTest.xml
• 6TNAImplicit_HarmonicAngleForceTest.xml
• 6TNAImplicit_HarmonicBondForceEnergyGradientTest.xml
• 6TNAImplicit_HarmonicBondForceTest.xml
• 6TNAImplicit_NonbondedForceEnergyGradientNoCutoffTest.xml
• 6TNAImplicit_NonbondedForceNoCutoffTest.xml
• 6TNAImplicit_PeriodicTorsionForceEnergyGradientTest.xml
• 6TNAImplicit_PeriodicTorsionForceTest.xml
• 6TNAImplicit_RBTorsionForceEnergyGradientTest.xml
• 6TNAImplicit_RBTorsionForceTest.xml
• CheYGbvi.pos
• CheYGbvi.xml
• CheYGbvi_GbviForceEnergyGradientNoCutoffTest.xml
• CheYGbvi_GbviForceNoCutoffTest.xml
• CheYObc.pos
• CheYObc_GbsaObcForceCutoffNonPeriodicTest.xml
• CheYObc_GbsaObcForceCutoffPeriodicTest.xml
• CheYObc_GbsaObcForceEnergyGradientCutoffNonPeriodicTest.xml
• CheYObc_GbsaObcForceEnergyGradientCutoffNonPeriodicTestOrig.xml
• CheYObc_GbsaObcForceEnergyGradientCutoffPeriodicTest.xml
• CheYObc_GbsaObcForceEnergyGradientNoCutoffTest.xml
• CheYObc_GbsaObcForceEnergyGradientNoCutoffTestOrig.xml
• CheYObc_GbsaObcForceNoCutoffTest.xml
• CheYObc_NonbondedForceEnergyGradientNoCutoffTest.xml
• CheYObc_NonbondedForceNoCutoffTest.xml
• GBSAOBC.pos
• GBSAOBC_N20_Nb0.xml
• GBSAOBC_N20_Nb0.xml1
• Nb.pos
• Nb_N200_Nb4.xml
• ProteinAmberImplicit.pos
• ProteinAmberImplicit.xml
• ProteinAmberImplicit_CustomAngleForceTest_1.xml
• ProteinAmberImplicit_CustomBondForceTest_1.xml
• ProteinAmberImplicit_CustomGbsaForceNoCutoffTest_1.xml
• ProteinAmberImplicit_CustomGbsaForceNonPeriodicCutoffTest_1.xml
• ProteinAmberImplicit_CustomGbsaForcePeriodicCutoffTest_1.xml
• ProteinAmberImplicit_CustomTorsionForceTest_1.xml
• ProteinAmberImplicit_GbsaObcForceCutoffNonPeriodicTest.xml
• ProteinAmberImplicit_GbsaObcForceCutoffPeriodicTest.xml
• ProteinAmberImplicit_GbsaObcForceEnergyGradientCutoffNonPeriodicTest.xml
• ProteinAmberImplicit_GbsaObcForceEnergyGradientCutoffPeriodicTest.xml
• ProteinAmberImplicit_GbsaObcForceEnergyGradientNoCutoffTest.xml
• ProteinAmberImplicit_GbsaObcForceNoCutoffTest.xml
• ProteinAmberImplicit_HarmonicAngleForceEnergyGradientTest.xml
• ProteinAmberImplicit_HarmonicAngleForceTest.xml
• ProteinAmberImplicit_HarmonicBondForceEnergyGradientTest.xml
• ProteinAmberImplicit_HarmonicBondForceTest.xml
• ProteinAmberImplicit_NonbondedForceEnergyGradientNoCutoffTest.xml
• ProteinAmberImplicit_NonbondedForceNoCutoffTest.xml
• ProteinAmberImplicit_PeriodicTorsionForceEnergyGradientTest.xml
• ProteinAmberImplicit_PeriodicTorsionForceTest.xml
• ProteinAmberImplicit_RBTorsionForceEnergyGradientTest.xml
• ProteinAmberImplicit_RBTorsionForceTest.xml
• ala10.pos
• ala10Explicit.pos
• ala10Explicit.xml
• ala10ExplicitNonPeriodicGromacs.pos
• ala10ExplicitNonPeriodicGromacs_HarmonicAngleForceGromacsTest.xml
• ala10ExplicitNonPeriodicGromacs_HarmonicBondForceGromacsTest.xml
• ala10ExplicitNonPeriodicGromacs_NonbondedForceGromacsTest.xml
• ala10ExplicitNonPeriodicGromacs_PeriodicTorsionForceGromacsDihedralTest.xml
• ala10Explicit_CustomNonbondedForceNoCutoffTest_1.xml
• ala10Explicit_CustomNonbondedForceNonPeriodicCutoffTest_1.xml
• ala10Explicit_CustomNonbondedForcePeriodicCutoffTest_1.xml
• ala10Explicit_CutoffNonPeriodicTest.xml
• ala10Explicit_CutoffPeriodicTest.xml
• ala10Explicit_EwaldTest.xml
• ala10Explicit_NonbondedForceCutoffNonPeriodicTest.xml
• ala10Explicit_NonbondedForceCutoffPeriodicTest.xml
• ala10Explicit_NonbondedForceEnergyGradientCutoffNonPeriodicTest.xml
• ala10Explicit_NonbondedForceEnergyGradientCutoffPeriodicTest.xml
• ala10Explicit_NonbondedForceEnergyGradientEwaldTest.xml
• ala10Explicit_NonbondedForceEnergyGradientPMETest.xml
• ala10Explicit_NonbondedForceEwaldTest.xml
• ala10Explicit_NonbondedForcePMETest.xml
• ala10Explicit_PMETest.xml
• ala10Implicit.pos
• ala10Implicit.xml
• ala10ImplicitGromacs.pos
• ala10ImplicitGromacs_HarmonicAngleForceGromacsTest.xml
• ala10ImplicitGromacs_HarmonicBondForceGromacsTest.xml
• ala10ImplicitGromacs_ObcAndNonbondedForceGromacsTest.xml
• ala10ImplicitGromacs_PeriodicTorsionForceGromacsDihedralTest.xml
• ala10Implicit_CustomAngleForceTest_1.xml
• ala10Implicit_CustomBondForceTest_1.xml
• ala10Implicit_CustomGbsaForceNoCutoffTest_1.xml
• ala10Implicit_CustomGbsaForceNonPeriodicCutoffTest_1.xml
• ala10Implicit_CustomGbsaForcePeriodicCutoffTest_1.xml
• ala10Implicit_CustomTorsionForceTest_1.xml
• ala10Implicit_GbsaObcForceCutoffNonPeriodicTest.xml
• ala10Implicit_GbsaObcForceCutoffPeriodicTest.xml
• ala10Implicit_GbsaObcForceEnergyGradientCutoffNonPeriodicTest.xml
• ala10Implicit_GbsaObcForceEnergyGradientCutoffPeriodicTest.xml
• ala10Implicit_GbsaObcForceEnergyGradientNoCutoffTest.xml
• ala10Implicit_GbsaObcForceNoCutoffTest.xml
• ala10Implicit_HarmonicAngleForceEnergyGradientTest.xml
• ala10Implicit_HarmonicAngleForceTest.xml
• ala10Implicit_HarmonicBondForceEnergyGradientTest.xml
• ala10Implicit_HarmonicBondForceTest.xml
• ala10Implicit_NonbondedForceEnergyGradientNoCutoffTest.xml
• ala10Implicit_NonbondedForceNoCutoffTest.xml
• ala10Implicit_PeriodicTorsionForceEnergyGradientTest.xml
• ala10Implicit_PeriodicTorsionForceTest.xml
• ala10Implicit_RBTorsionForceEnergyGradientTest.xml
• ala10Implicit_RBTorsionForceTest.xml
• ala10_Explicit.xml
• amoeba/
• bench0.pos
• bench0.xml
• bench0_CustomAngleForceTest_1.pos
• bench0_CustomAngleForceTest_1.xml
• bench0_CustomBondForceTest_1.pos
• bench0_CustomBondForceTest_1.xml
• bench0_CustomGbsaForceNoCutoffTest_1.pos
• bench0_CustomGbsaForceNoCutoffTest_1.xml
• bench0_CustomGbsaForceNonPeriodicCutoffTest_1.pos
• bench0_CustomGbsaForceNonPeriodicCutoffTest_1.xml
• bench0_CustomGbsaForcePeriodicCutoffTest_1.pos
• bench0_CustomGbsaForcePeriodicCutoffTest_1.xml
• bench0_CustomTorsionForceTest_1.pos
• bench0_CustomTorsionForceTest_1.xml
• bench0_GbsaObcForceCutoffNonPeriodicTest.pos
• bench0_GbsaObcForceCutoffNonPeriodicTest.xml
• bench0_GbsaObcForceCutoffPeriodicTest.pos
• bench0_GbsaObcForceCutoffPeriodicTest.xml
• bench0_GbsaObcForceEnergyGradientCutoffNonPeriodicTest.pos
• bench0_GbsaObcForceEnergyGradientCutoffNonPeriodicTest.xml
• bench0_GbsaObcForceEnergyGradientCutoffPeriodicTest.pos
• bench0_GbsaObcForceEnergyGradientCutoffPeriodicTest.xml
• bench0_GbsaObcForceEnergyGradientNoCutoffTest.pos
• bench0_GbsaObcForceEnergyGradientNoCutoffTest.xml
• bench0_GbsaObcForceNoCutoffTest.pos
• bench0_GbsaObcForceNoCutoffTest.xml
• bench0_HarmonicAngleForceEnergyGradientTest.pos
• bench0_HarmonicAngleForceEnergyGradientTest.xml
• bench0_HarmonicAngleForceTest.pos
• bench0_HarmonicAngleForceTest.xml
• bench0_HarmonicBondForceEnergyGradientTest.pos
• bench0_HarmonicBondForceEnergyGradientTest.xml
• bench0_HarmonicBondForceTest.pos
• bench0_HarmonicBondForceTest.xml
• bench0_NoObc.pos
• bench0_NoObc.xml
• bench0_NonbondedForceEnergyGradientNoCutoffTest.pos
• bench0_NonbondedForceEnergyGradientNoCutoffTest.xml
• bench0_NonbondedForceNoCutoffTest.pos
• bench0_NonbondedForceNoCutoffTest.xml
• bench0_PeriodicTorsionForceEnergyGradientTest.pos
• bench0_PeriodicTorsionForceEnergyGradientTest.xml
• bench0_PeriodicTorsionForceTest.pos
• bench0_PeriodicTorsionForceTest.xml
• bench0_RBTorsionForceEnergyGradientTest.pos
• bench0_RBTorsionForceEnergyGradientTest.xml
• bench0_RBTorsionForceTest.pos
• bench0_RBTorsionForceTest.xml
• bench1.pos
• bench10.pos
• bench101.pos
• bench101ImplicitGromacs.pos
• bench101ImplicitGromacs_HarmonicAngleForceGromacsTest.xml
• bench101ImplicitGromacs_HarmonicBondForceGromacsTest.xml
• bench101ImplicitGromacs_ObcAndNonbondedForceGromacsTest.xml
• bench101ImplicitGromacs_PeriodicTorsionForceGromacsDihedralTest.xml
• bench101_CustomAngleForceTest_1.xml
• bench101_CustomBondForceTest_1.xml
• bench101_CustomGbsaForceNoCutoffTest_1.xml
• bench101_CustomGbsaForceNonPeriodicCutoffTest_1.xml
• bench101_CustomGbsaForcePeriodicCutoffTest_1.xml
• bench101_CustomTorsionForceTest_1.xml
• bench101_GbsaObcForceCutoffNonPeriodicTest.xml
• bench101_GbsaObcForceCutoffPeriodicTest.xml
• bench101_GbsaObcForceEnergyGradientCutoffNonPeriodicTest.xml
• bench101_GbsaObcForceEnergyGradientCutoffPeriodicTest.xml
• bench101_GbsaObcForceEnergyGradientNoCutoffTest.xml
• bench101_GbsaObcForceNoCutoffTest.xml
• bench101_HarmonicAngleForceEnergyGradientTest.xml
• bench101_HarmonicAngleForceTest.xml
• bench101_HarmonicBondForceEnergyGradientTest.xml
• bench101_HarmonicBondForceTest.xml
• bench101_NonbondedForceEnergyGradientNoCutoffTest.xml
• bench101_NonbondedForceNoCutoffTest.xml
• bench101_PeriodicTorsionForceEnergyGradientTest.xml
• bench101_PeriodicTorsionForceTest.xml
• bench101_RBTorsionForceEnergyGradientTest.xml
• bench101_RBTorsionForceTest.xml
• bench102.pos
• bench102_CustomAngleForceTest_1.xml
• bench102_CustomBondForceTest_1.xml
• bench102_CustomGbsaForceNoCutoffTest_1.xml
• bench102_CustomGbsaForceNonPeriodicCutoffTest_1.xml
• bench102_CustomGbsaForcePeriodicCutoffTest_1.xml
• bench102_CustomTorsionForceTest_1.xml
• bench102_GbsaObcForceCutoffNonPeriodicTest.xml
• bench102_GbsaObcForceCutoffPeriodicTest.xml
• bench102_GbsaObcForceEnergyGradientCutoffNonPeriodicTest.xml
• bench102_GbsaObcForceEnergyGradientCutoffPeriodicTest.xml
• bench102_GbsaObcForceEnergyGradientNoCutoffTest.xml
• bench102_GbsaObcForceNoCutoffTest.xml
• bench102_HarmonicAngleForceEnergyGradientTest.xml
• bench102_HarmonicAngleForceTest.xml
• bench102_HarmonicBondForceEnergyGradientTest.xml
• bench102_HarmonicBondForceTest.xml
• bench102_NonbondedForceEnergyGradientNoCutoffTest.xml
• bench102_NonbondedForceNoCutoffTest.xml
• bench102_PeriodicTorsionForceEnergyGradientTest.xml
• bench102_PeriodicTorsionForceTest.xml
• bench102_RBTorsionForceEnergyGradientTest.xml
• bench102_RBTorsionForceTest.xml
• bench10_CustomAngleForceTest_1.xml
• bench10_CustomBondForceTest_1.xml
• bench10_CustomGbsaForceNoCutoffTest_1.xml
• bench10_CustomGbsaForceNonPeriodicCutoffTest_1.xml
• bench10_CustomGbsaForcePeriodicCutoffTest_1.xml
• bench10_CustomTorsionForceTest_1.xml
• bench10_GbsaObcForceCutoffNonPeriodicTest.xml
• bench10_GbsaObcForceCutoffPeriodicTest.xml
• bench10_GbsaObcForceEnergyGradientCutoffNonPeriodicTest.xml
• bench10_GbsaObcForceEnergyGradientCutoffPeriodicTest.xml
• bench10_GbsaObcForceEnergyGradientNoCutoffTest.xml
• bench10_GbsaObcForceNoCutoffTest.xml
• bench10_HarmonicAngleForceEnergyGradientTest.xml
• bench10_HarmonicAngleForceTest.xml
• bench10_HarmonicBondForceEnergyGradientTest.xml
• bench10_HarmonicBondForceTest.xml
• bench10_NonbondedForceEnergyGradientNoCutoffTest.xml
• bench10_NonbondedForceNoCutoffTest.xml
• bench10_PeriodicTorsionForceEnergyGradientTest.xml
• bench10_PeriodicTorsionForceTest.xml
• bench10_RBTorsionForceEnergyGradientTest.xml
• bench10_RBTorsionForceTest.xml
• bench1_CustomAngleForceTest_1.xml
• bench1_CustomBondForceTest_1.xml
• bench1_CustomGbsaForceNoCutoffTest_1.xml
• bench1_CustomGbsaForceNonPeriodicCutoffTest_1.xml
• bench1_CustomGbsaForcePeriodicCutoffTest_1.xml
• bench1_CustomTorsionForceTest_1.xml
• bench1_GbsaObcForceCutoffNonPeriodicTest.xml
• bench1_GbsaObcForceCutoffPeriodicTest.xml
• bench1_GbsaObcForceEnergyGradientCutoffNonPeriodicTest.xml
• bench1_GbsaObcForceEnergyGradientCutoffPeriodicTest.xml
• bench1_GbsaObcForceEnergyGradientNoCutoffTest.xml
• bench1_GbsaObcForceNoCutoffTest.xml
• bench1_HarmonicAngleForceEnergyGradientTest.xml
• bench1_HarmonicAngleForceTest.xml
• bench1_HarmonicBondForceEnergyGradientTest.xml
• bench1_HarmonicBondForceTest.xml
• bench1_NonbondedForceEnergyGradientNoCutoffTest.xml
• bench1_NonbondedForceNoCutoffTest.xml
• bench1_PeriodicTorsionForceEnergyGradientTest.xml
• bench1_PeriodicTorsionForceTest.xml
• bench1_RBTorsionForceEnergyGradientTest.xml
• bench1_RBTorsionForceTest.xml
• bench2.pos
• bench2.xml
• bench2_CustomAngleForceTest_1.pos
• bench2_CustomAngleForceTest_1.xml
• bench2_CustomBondForceTest_1.pos
• bench2_CustomBondForceTest_1.xml
• bench2_CustomGbsaForceNoCutoffTest_1.pos
• bench2_CustomGbsaForceNoCutoffTest_1.xml
• bench2_CustomGbsaForceNonPeriodicCutoffTest_1.pos
• bench2_CustomGbsaForceNonPeriodicCutoffTest_1.xml
• bench2_CustomGbsaForcePeriodicCutoffTest_1.pos
• bench2_CustomGbsaForcePeriodicCutoffTest_1.xml
• bench2_CustomTorsionForceTest_1.pos
• bench2_CustomTorsionForceTest_1.xml
• bench2_GbsaObcForceCutoffNonPeriodicTest.pos
• bench2_GbsaObcForceCutoffNonPeriodicTest.xml
• bench2_GbsaObcForceCutoffPeriodicTest.pos
• bench2_GbsaObcForceCutoffPeriodicTest.xml
• bench2_GbsaObcForceEnergyGradientCutoffNonPeriodicTest.pos
• bench2_GbsaObcForceEnergyGradientCutoffNonPeriodicTest.xml
• bench2_GbsaObcForceEnergyGradientCutoffPeriodicTest.pos
• bench2_GbsaObcForceEnergyGradientCutoffPeriodicTest.xml
• bench2_GbsaObcForceEnergyGradientNoCutoffTest.pos
• bench2_GbsaObcForceEnergyGradientNoCutoffTest.xml
• bench2_GbsaObcForceNoCutoffTest.pos
• bench2_GbsaObcForceNoCutoffTest.xml
• bench2_HarmonicAngleForceEnergyGradientTest.pos
• bench2_HarmonicAngleForceEnergyGradientTest.xml
• bench2_HarmonicAngleForceTest.pos
• bench2_HarmonicAngleForceTest.xml
• bench2_HarmonicBondForceEnergyGradientTest.pos
• bench2_HarmonicBondForceEnergyGradientTest.xml
• bench2_HarmonicBondForceTest.pos
• bench2_HarmonicBondForceTest.xml
• bench2_NonbondedForceEnergyGradientNoCutoffTest.pos
• bench2_NonbondedForceEnergyGradientNoCutoffTest.xml
• bench2_NonbondedForceNoCutoffTest.pos
• bench2_NonbondedForceNoCutoffTest.xml
• bench2_PeriodicTorsionForceEnergyGradientTest.pos
• bench2_PeriodicTorsionForceEnergyGradientTest.xml
• bench2_PeriodicTorsionForceTest.pos
• bench2_PeriodicTorsionForceTest.xml
• bench2_RBTorsionForceEnergyGradientTest.pos
• bench2_RBTorsionForceEnergyGradientTest.xml
• bench2_RBTorsionForceTest.pos
• bench2_RBTorsionForceTest.xml
• bench3.pos
• bench3_CustomAngleForceTest_1.xml
• bench3_CustomBondForceTest_1.xml
• bench3_CustomGbsaForceNoCutoffTest_1.xml
• bench3_CustomGbsaForceNonPeriodicCutoffTest_1.xml
• bench3_CustomGbsaForcePeriodicCutoffTest_1.xml
• bench3_CustomTorsionForceTest_1.xml
• bench3_GbsaObcForceCutoffNonPeriodicTest.xml
• bench3_GbsaObcForceCutoffPeriodicTest.xml
• bench3_GbsaObcForceEnergyGradientCutoffNonPeriodicTest.xml
• bench3_GbsaObcForceEnergyGradientCutoffPeriodicTest.xml
• bench3_GbsaObcForceEnergyGradientNoCutoffTest.xml
• bench3_GbsaObcForceNoCutoffTest.xml
• bench3_HarmonicAngleForceEnergyGradientTest.xml
• bench3_HarmonicAngleForceTest.xml
• bench3_HarmonicBondForceEnergyGradientTest.xml
• bench3_HarmonicBondForceTest.xml
• bench3_NonbondedForceEnergyGradientNoCutoffTest.xml
• bench3_NonbondedForceNoCutoffTest.xml
• bench3_PeriodicTorsionForceEnergyGradientTest.xml
• bench3_PeriodicTorsionForceTest.xml
• bench3_RBTorsionForceEnergyGradientTest.xml
• bench3_RBTorsionForceTest.xml
• bench4.pos
• bench4_CustomAngleForceTest_1.xml
• bench4_CustomBondForceTest_1.xml
• bench4_CustomGbsaForceNoCutoffTest_1.xml
• bench4_CustomGbsaForceNonPeriodicCutoffTest_1.xml
• bench4_CustomGbsaForcePeriodicCutoffTest_1.xml
• bench4_CustomTorsionForceTest_1.xml
• bench4_GbsaObcForceCutoffNonPeriodicTest.xml
• bench4_GbsaObcForceCutoffPeriodicTest.xml
• bench4_GbsaObcForceEnergyGradientCutoffNonPeriodicTest.xml
• bench4_GbsaObcForceEnergyGradientCutoffPeriodicTest.xml
• bench4_GbsaObcForceEnergyGradientNoCutoffTest.xml
• bench4_GbsaObcForceNoCutoffTest.xml
• bench4_HarmonicAngleForceEnergyGradientTest.xml
• bench4_HarmonicAngleForceTest.xml
• bench4_HarmonicBondForceEnergyGradientTest.xml
• bench4_HarmonicBondForceTest.xml
• bench4_NonbondedForceEnergyGradientNoCutoffTest.xml
• bench4_NonbondedForceNoCutoffTest.xml
• bench4_PeriodicTorsionForceEnergyGradientTest.xml
• bench4_PeriodicTorsionForceTest.xml
• bench4_RBTorsionForceEnergyGradientTest.xml
• bench4_RBTorsionForceTest.xml
• bench80.pos
• bench80_CustomAngleForceTest_1.xml
• bench80_CustomBondForceTest_1.xml
• bench80_CustomGbsaForceNoCutoffTest_1.xml
• bench80_CustomGbsaForceNonPeriodicCutoffTest_1.xml
• bench80_CustomGbsaForcePeriodicCutoffTest_1.xml
• bench80_CustomTorsionForceTest_1.xml
• bench80_GbsaObcForceCutoffNonPeriodicTest.xml
• bench80_GbsaObcForceCutoffPeriodicTest.xml
• bench80_GbsaObcForceEnergyGradientCutoffNonPeriodicTest.xml
• bench80_GbsaObcForceEnergyGradientCutoffPeriodicTest.xml
• bench80_GbsaObcForceEnergyGradientNoCutoffTest.xml
• bench80_GbsaObcForceNoCutoffTest.xml
• bench80_HarmonicAngleForceEnergyGradientTest.xml
• bench80_HarmonicAngleForceTest.xml
• bench80_HarmonicBondForceEnergyGradientTest.xml
• bench80_HarmonicBondForceTest.xml
• bench80_NonbondedForceEnergyGradientNoCutoffTest.xml
• bench80_NonbondedForceNoCutoffTest.xml
• bench80_PeriodicTorsionForceEnergyGradientTest.xml
• bench80_PeriodicTorsionForceTest.xml
• bench80_RBTorsionForceEnergyGradientTest.xml
• bench80_RBTorsionForceTest.xml
• bench81.pos
• bench81_CustomAngleForceTest_1.xml
• bench81_CustomBondForceTest_1.xml
• bench81_CustomGbsaForceNoCutoffTest_1.xml
• bench81_CustomGbsaForceNonPeriodicCutoffTest_1.xml
• bench81_CustomGbsaForcePeriodicCutoffTest_1.xml
• bench81_CustomTorsionForceTest_1.xml
• bench81_GbsaObcForceCutoffNonPeriodicTest.xml
• bench81_GbsaObcForceCutoffPeriodicTest.xml
• bench81_GbsaObcForceEnergyGradientCutoffNonPeriodicTest.xml
• bench81_GbsaObcForceEnergyGradientCutoffPeriodicTest.xml
• bench81_GbsaObcForceEnergyGradientNoCutoffTest.xml
• bench81_GbsaObcForceNoCutoffTest.xml
• bench81_HarmonicAngleForceEnergyGradientTest.xml
• bench81_HarmonicAngleForceTest.xml
• bench81_HarmonicBondForceEnergyGradientTest.xml
• bench81_HarmonicBondForceTest.xml
• bench81_NonbondedForceEnergyGradientNoCutoffTest.xml
• bench81_NonbondedForceNoCutoffTest.xml
• bench81_PeriodicTorsionForceEnergyGradientTest.xml
• bench81_PeriodicTorsionForceTest.xml
• bench81_RBTorsionForceEnergyGradientTest.xml
• bench81_RBTorsionForceTest.xml
• bpti.pos
• bptiExplicit.pos
• bptiExplicit.xml
• bptiExplicitAngleConstraints.pos
• bptiExplicitAngleConstraints.xml
• bptiExplicitAngleConstraints_CutoffNonPeriodicTest.xml
• bptiExplicitAngleConstraints_CutoffNonPeriodicTestMinimized.pos
• bptiExplicitAngleConstraints_CutoffPeriodicTest.xml
• bptiExplicitAngleConstraints_CutoffPeriodicTestMinimized.pos
• bptiExplicitAngleConstraints_EwaldTest.xml
• bptiExplicitAngleConstraints_PMETest.xml
• bptiExplicitAngleConstraints_PMETestMinimized.pos
• bptiExplicit_CustomNonbondedForceNoCutoffTest_1.xml
• bptiExplicit_CustomNonbondedForceNonPeriodicCutoffTest_1.xml
• bptiExplicit_CustomNonbondedForcePeriodicCutoffTest_1.xml
• bptiExplicit_CutoffNonPeriodicTest.xml
• bptiExplicit_CutoffNonPeriodicTestMinimized.pos
• bptiExplicit_CutoffPeriodicTest.xml
• bptiExplicit_CutoffPeriodicTestMinimized.pos
• bptiExplicit_EwaldTest.xml
• bptiExplicit_NonbondedForceCutoffNonPeriodicTest.xml
• bptiExplicit_NonbondedForceCutoffPeriodicTest.xml
• bptiExplicit_NonbondedForceEnergyGradientCutoffNonPeriodicTest.xml
• bptiExplicit_NonbondedForceEnergyGradientCutoffPeriodicTest.xml
• bptiExplicit_NonbondedForceEnergyGradientEwaldTest.xml
• bptiExplicit_NonbondedForceEnergyGradientPMETest.xml
• bptiExplicit_NonbondedForceEwaldTest.xml
• bptiExplicit_NonbondedForcePMETest.xml
• bptiExplicit_PMETest.xml
• bptiExplicit_PMETestMinimized.pos
• bptiImplicit.pos
• bptiImplicit.xml
• bptiImplicitGromacs.pos
• bptiImplicitGromacs_HarmonicAngleForceGromacsTest.xml
• bptiImplicitGromacs_HarmonicBondForceGromacsTest.xml
• bptiImplicitGromacs_ObcAndNonbondedForceGromacsTest.xml
• bptiImplicitGromacs_PeriodicTorsionForceGromacsDihedralTest.xml
• bptiImplicit_CustomAngleForceTest_1.xml
• bptiImplicit_CustomBondForceTest_1.xml
• bptiImplicit_CustomGbsaForceNoCutoffTest_1.xml
• bptiImplicit_CustomGbsaForceNonPeriodicCutoffTest_1.xml
• bptiImplicit_CustomGbsaForcePeriodicCutoffTest_1.xml
• bptiImplicit_CustomTorsionForceTest_1.xml
• bptiImplicit_GbsaObcForceCutoffNonPeriodicTest.xml
• bptiImplicit_GbsaObcForceCutoffPeriodicTest.xml
• bptiImplicit_GbsaObcForceEnergyGradientCutoffNonPeriodicTest.xml
• bptiImplicit_GbsaObcForceEnergyGradientCutoffPeriodicTest.xml
• bptiImplicit_GbsaObcForceEnergyGradientNoCutoffTest.xml
• bptiImplicit_GbsaObcForceNoCutoffTest.xml
• bptiImplicit_HarmonicAngleForceEnergyGradientTest.xml
• bptiImplicit_HarmonicAngleForceTest.xml
• bptiImplicit_HarmonicBondForceEnergyGradientTest.xml
• bptiImplicit_HarmonicBondForceTest.xml
• bptiImplicit_NonbondedForceEnergyGradientNoCutoffTest.xml
• bptiImplicit_NonbondedForceNoCutoffTest.xml
• bptiImplicit_PeriodicTorsionForceEnergyGradientTest.xml
• bptiImplicit_PeriodicTorsionForceTest.xml
• bptiImplicit_RBTorsionForceEnergyGradientTest.xml
• bptiImplicit_RBTorsionForceTest.xml
• bpti_sdGbvi.xml
• bpti_sdGbvi_GbviForceEnergyGradientNoCutoffTest.xml
• bpti_sdGbvi_GbviForceNoCutoffTest.xml
• copy-files.py
• copy-files.py~
• dnaDickersonExplicit.pos
• dnaDickersonExplicit_CustomNonbondedForceNoCutoffTest_1.xml
• dnaDickersonExplicit_CustomNonbondedForceNonPeriodicCutoffTest_1.xml
• dnaDickersonExplicit_CustomNonbondedForcePeriodicCutoffTest_1.xml
• dnaDickersonExplicit_CutoffNonPeriodicTest.xml
• dnaDickersonExplicit_CutoffPeriodicTest.xml
• dnaDickersonExplicit_EwaldTest.xml
• dnaDickersonExplicit_NonbondedForceCutoffNonPeriodicTest.xml
• dnaDickersonExplicit_NonbondedForceCutoffPeriodicTest.xml
• dnaDickersonExplicit_NonbondedForceEnergyGradientCutoffNonPeriodicTest.xml
• dnaDickersonExplicit_NonbondedForceEnergyGradientCutoffPeriodicTest.xml
• dnaDickersonExplicit_NonbondedForceEnergyGradientEwaldTest.xml
• dnaDickersonExplicit_NonbondedForceEnergyGradientPMETest.xml
• dnaDickersonExplicit_NonbondedForceEwaldTest.xml
• dnaDickersonExplicit_NonbondedForcePMETest.xml
• dnaDickersonExplicit_PMETest.xml
• dnaDickersonExplicit_Test.xml
• dnaDickersonImplicit.pos
• dnaDickersonImplicit.xml
• dnaDickersonImplicit_CustomAngleForceTest_1.xml
• dnaDickersonImplicit_CustomBondForceTest_1.xml
• dnaDickersonImplicit_CustomGbsaForceNoCutoffTest_1.xml
• dnaDickersonImplicit_CustomGbsaForceNonPeriodicCutoffTest_1.xml
• dnaDickersonImplicit_CustomGbsaForcePeriodicCutoffTest_1.xml
• dnaDickersonImplicit_CustomTorsionForceTest_1.xml
• dnaDickersonImplicit_GbsaObcForceCutoffNonPeriodicTest.xml
• dnaDickersonImplicit_GbsaObcForceCutoffPeriodicTest.xml
• dnaDickersonImplicit_GbsaObcForceEnergyGradientCutoffNonPeriodicTest.xml
• dnaDickersonImplicit_GbsaObcForceEnergyGradientCutoffPeriodicTest.xml
• dnaDickersonImplicit_GbsaObcForceEnergyGradientNoCutoffTest.xml
• dnaDickersonImplicit_GbsaObcForceNoCutoffTest.xml
• dnaDickersonImplicit_HarmonicAngleForceEnergyGradientTest.xml
• dnaDickersonImplicit_HarmonicAngleForceTest.xml
• dnaDickersonImplicit_HarmonicBondForceEnergyGradientTest.xml
• dnaDickersonImplicit_HarmonicBondForceTest.xml
• dnaDickersonImplicit_NonbondedForceEnergyGradientNoCutoffTest.xml
• dnaDickersonImplicit_NonbondedForceNoCutoffTest.xml
• dnaDickersonImplicit_PeriodicTorsionForceEnergyGradientTest.xml
• dnaDickersonImplicit_PeriodicTorsionForceTest.xml
• dnaDickersonImplicit_RBTorsionForceEnergyGradientTest.xml
• dnaDickersonImplicit_RBTorsionForceTest.xml
• gromacs/
• lambda-d14a.pos
• lambda-d14a.tpr
• lambda-d14a.xml
• lambda.pos
• lambdaExplicit.pos
• lambdaExplicit.xml
• lambdaExplicit_CustomNonbondedForceNoCutoffTest_1.xml
• lambdaExplicit_CustomNonbondedForceNonPeriodicCutoffTest_1.xml
• lambdaExplicit_CustomNonbondedForcePeriodicCutoffTest_1.xml
• lambdaExplicit_CutoffNonPeriodicTest.xml
• lambdaExplicit_CutoffNonPeriodicTestMinimized.pos
• lambdaExplicit_CutoffPeriodicTest.xml
• lambdaExplicit_CutoffPeriodicTestMinimized.pos
• lambdaExplicit_EwaldTest.xml
• lambdaExplicit_NonbondedForceCutoffNonPeriodicTest.xml
• lambdaExplicit_NonbondedForceCutoffPeriodicTest.xml
• lambdaExplicit_NonbondedForceEnergyGradientCutoffNonPeriodicTest.xml
• lambdaExplicit_NonbondedForceEnergyGradientCutoffPeriodicTest.xml
• lambdaExplicit_NonbondedForceEnergyGradientEwaldTest.xml
• lambdaExplicit_NonbondedForceEnergyGradientPMETest.xml
• lambdaExplicit_NonbondedForceEwaldTest.xml
• lambdaExplicit_NonbondedForcePMETest.xml
• lambdaExplicit_PMETest.xml
• lambdaExplicit_PMETestMinimized.pos
• lambdaImplicit.pos
• lambdaImplicit_CustomAngleForceTest_1.xml
• lambdaImplicit_CustomBondForceTest_1.xml
• lambdaImplicit_CustomGbsaForceNoCutoffTest_1.xml
• lambdaImplicit_CustomGbsaForceNonPeriodicCutoffTest_1.xml
• lambdaImplicit_CustomGbsaForcePeriodicCutoffTest_1.xml
• lambdaImplicit_CustomTorsionForceTest_1.xml
• lambdaImplicit_GbsaObcForceCutoffNonPeriodicTest.xml
• lambdaImplicit_GbsaObcForceCutoffPeriodicTest.xml
• lambdaImplicit_GbsaObcForceEnergyGradientCutoffNonPeriodicTest.xml
• lambdaImplicit_GbsaObcForceEnergyGradientCutoffPeriodicTest.xml
• lambdaImplicit_GbsaObcForceEnergyGradientNoCutoffTest.xml
• lambdaImplicit_GbsaObcForceNoCutoffTest.xml
• lambdaImplicit_HarmonicAngleForceEnergyGradientTest.xml
• lambdaImplicit_HarmonicAngleForceTest.xml
• lambdaImplicit_HarmonicBondForceEnergyGradientTest.xml
• lambdaImplicit_HarmonicBondForceTest.xml
• lambdaImplicit_NonbondedForceEnergyGradientNoCutoffTest.xml
• lambdaImplicit_NonbondedForceNoCutoffTest.xml
• lambdaImplicit_PeriodicTorsionForceEnergyGradientTest.xml
• lambdaImplicit_PeriodicTorsionForceTest.xml
• lambdaImplicit_RBTorsionForceEnergyGradientTest.xml
• lambdaImplicit_RBTorsionForceTest.xml
• lambdaSd.pos
• lambdaSd.xml
• lambda_sdGbvi.xml
• lambda_sdGbvi_GbviForceEnergyGradientNoCutoffTest.xml
• lambda_sdGbvi_GbviForceNoCutoffTest.xml
• lysoExplicit.pos
• lysoExplicit_CustomNonbondedForceNoCutoffTest_1.xml
• lysoExplicit_CustomNonbondedForceNonPeriodicCutoffTest_1.xml
• lysoExplicit_CustomNonbondedForcePeriodicCutoffTest_1.xml
• lysoExplicit_NonbondedForceEnergyGradientCutoffNonPeriodicTest.xml
• lysoExplicit_NonbondedForceEnergyGradientCutoffPeriodicTest.xml
• lysoExplicit_NonbondedForceEnergyGradientEwaldTest.xml
• lysoExplicit_NonbondedForceEnergyGradientPMETest.xml
• lysoImplicit.pos
• lysoImplicit.xml
• lysoImplicitGromacs.pos
• lysoImplicitGromacs_HarmonicAngleForceGromacsTest.xml
• lysoImplicitGromacs_HarmonicBondForceGromacsTest.xml
• lysoImplicitGromacs_ObcAndNonbondedForceGromacsTest.xml
• lysoImplicitGromacs_PeriodicTorsionForceGromacsDihedralTest.xml
• lysoImplicit_CustomAngleForceTest_1.xml
• lysoImplicit_CustomBondForceTest_1.xml
• lysoImplicit_CustomGbsaForceNoCutoffTest_1.xml
• lysoImplicit_CustomGbsaForceNonPeriodicCutoffTest_1.xml
• lysoImplicit_CustomGbsaForcePeriodicCutoffTest_1.xml
• lysoImplicit_CustomTorsionForceTest_1.xml
• lysoImplicit_GbsaObcForceCutoffNonPeriodicTest.xml
• lysoImplicit_GbsaObcForceCutoffPeriodicTest.xml
• lysoImplicit_GbsaObcForceEnergyGradientCutoffNonPeriodicTest.xml
• lysoImplicit_GbsaObcForceEnergyGradientCutoffPeriodicTest.xml
• lysoImplicit_GbsaObcForceEnergyGradientNoCutoffTest.xml
• lysoImplicit_GbsaObcForceNoCutoffTest.xml
• lysoImplicit_HarmonicAngleForceEnergyGradientTest.xml
• lysoImplicit_HarmonicAngleForceTest.xml
• lysoImplicit_HarmonicBondForceEnergyGradientTest.xml
• lysoImplicit_HarmonicBondForceTest.xml
• lysoImplicit_NonbondedForceEnergyGradientNoCutoffTest.xml
• lysoImplicit_NonbondedForceNoCutoffTest.xml
• lysoImplicit_PeriodicTorsionForceEnergyGradientTest.xml
• lysoImplicit_PeriodicTorsionForceTest.xml
• lysoImplicit_RBTorsionForceEnergyGradientTest.xml
• lysoImplicit_RBTorsionForceTest.xml
• ser_GBVI_AllBonds_NonRigid.pos
• ser_GBVI_AllBonds_NonRigid.xml
• ser_GBVI_None_NonRigid.pos
• ser_GBVI_None_NonRigid.pos1
• ser_GBVI_None_NonRigid.xml
• ser_GBVI_initial.pdb
• spectrinImplicit.pos
• spectrinImplicit_CustomAngleForceTest_1.xml
• spectrinImplicit_CustomBondForceTest_1.xml
• spectrinImplicit_CustomGbsaForceNoCutoffTest_1.xml
• spectrinImplicit_CustomGbsaForceNonPeriodicCutoffTest_1.xml
• spectrinImplicit_CustomGbsaForcePeriodicCutoffTest_1.xml
• spectrinImplicit_CustomTorsionForceTest_1.xml
• spectrinImplicit_GbsaObcForceCutoffNonPeriodicTest.xml
• spectrinImplicit_GbsaObcForceCutoffPeriodicTest.xml
• spectrinImplicit_GbsaObcForceEnergyGradientCutoffNonPeriodicTest.xml
• spectrinImplicit_GbsaObcForceEnergyGradientCutoffPeriodicTest.xml
• spectrinImplicit_GbsaObcForceEnergyGradientNoCutoffTest.xml
• spectrinImplicit_GbsaObcForceNoCutoffTest.xml
• spectrinImplicit_HarmonicAngleForceEnergyGradientTest.xml
• spectrinImplicit_HarmonicAngleForceTest.xml
• spectrinImplicit_HarmonicBondForceEnergyGradientTest.xml
• spectrinImplicit_HarmonicBondForceTest.xml
• spectrinImplicit_NonbondedForceEnergyGradientNoCutoffTest.xml
• spectrinImplicit_NonbondedForceNoCutoffTest.xml
• spectrinImplicit_PeriodicTorsionForceEnergyGradientTest.xml
• spectrinImplicit_PeriodicTorsionForceTest.xml
• spectrinImplicit_RBTorsionForceEnergyGradientTest.xml
• spectrinImplicit_RBTorsionForceTest.xml
• sv582.pos
• sv582Explicit.pos
• sv582Explicit.xml
• sv582Explicit_CustomNonbondedForceNoCutoffTest_1.xml
• sv582Explicit_CustomNonbondedForceNonPeriodicCutoffTest_1.xml
• sv582Explicit_CustomNonbondedForcePeriodicCutoffTest_1.xml
• sv582Explicit_CutoffNonPeriodicTest.xml
• sv582Explicit_CutoffNonPeriodicTestMinimized.pos
• sv582Explicit_CutoffPeriodicTest.xml
• sv582Explicit_CutoffPeriodicTestMinimized.pos
• sv582Explicit_EwaldTest.xml
• sv582Explicit_NonbondedForceCutoffNonPeriodicTest.xml
• sv582Explicit_NonbondedForceCutoffPeriodicTest.xml
• sv582Explicit_NonbondedForceEnergyGradientCutoffNonPeriodicTest.xml
• sv582Explicit_NonbondedForceEnergyGradientCutoffPeriodicTest.xml
• sv582Explicit_NonbondedForceEnergyGradientEwaldTest.xml
• sv582Explicit_NonbondedForceEnergyGradientPMETest.xml
• sv582Explicit_NonbondedForceEwaldTest.xml
• sv582Explicit_NonbondedForcePMETest.xml
• sv582Explicit_PMETest.xml
• sv582Explicit_PMETestMinimized.pos
• sv582Implicit.pos
• sv582Implicit_CustomAngleForceTest_1.xml
• sv582Implicit_CustomBondForceTest_1.xml
• sv582Implicit_CustomGbsaForceNoCutoffTest_1.xml
• sv582Implicit_CustomGbsaForceNonPeriodicCutoffTest_1.xml
• sv582Implicit_CustomGbsaForcePeriodicCutoffTest_1.xml
• sv582Implicit_CustomTorsionForceTest_1.xml
• sv582Implicit_GbsaObcForceCutoffNonPeriodicTest.xml
• sv582Implicit_GbsaObcForceCutoffPeriodicTest.xml
• sv582Implicit_GbsaObcForceEnergyGradientCutoffNonPeriodicTest.xml
• sv582Implicit_GbsaObcForceEnergyGradientCutoffPeriodicTest.xml
• sv582Implicit_GbsaObcForceEnergyGradientNoCutoffTest.xml
• sv582Implicit_GbsaObcForceNoCutoffTest.xml
• sv582Implicit_HarmonicAngleForceEnergyGradientTest.xml
• sv582Implicit_HarmonicAngleForceTest.xml
• sv582Implicit_HarmonicBondForceEnergyGradientTest.xml
• sv582Implicit_HarmonicBondForceTest.xml
• sv582Implicit_NonbondedForceEnergyGradientNoCutoffTest.xml
• sv582Implicit_NonbondedForceNoCutoffTest.xml
• sv582Implicit_PeriodicTorsionForceEnergyGradientTest.xml
• sv582Implicit_PeriodicTorsionForceTest.xml
• sv582Implicit_RBTorsionForceEnergyGradientTest.xml
• sv582Implicit_RBTorsionForceTest.xml
• sv582_sdGbvi.xml
• sv582_sdGbvi_GbviForceEnergyGradientNoCutoffTest.xml
• sv582_sdGbvi_GbviForceNoCutoffTest.xml
• sv583.pos
• sv583_sdGbvi_GbviForceNoCutoffTest.xml
• tna6Explicit.pos
• tna6Explicit_CustomNonbondedForceNoCutoffTest_1.xml
• tna6Explicit_CustomNonbondedForceNonPeriodicCutoffTest_1.xml
• tna6Explicit_CustomNonbondedForcePeriodicCutoffTest_1.xml
• tna6Explicit_NonbondedForceCutoffNonPeriodicTest.xml
• tna6Explicit_NonbondedForceCutoffPeriodicTest.xml
• tna6Explicit_NonbondedForceEnergyGradientCutoffNonPeriodicTest.xml
• tna6Explicit_NonbondedForceEnergyGradientCutoffPeriodicTest.xml
• tna6Explicit_NonbondedForceEnergyGradientEwaldTest.xml
• tna6Explicit_NonbondedForceEnergyGradientPMETest.xml
• tna6Explicit_NonbondedForceEwaldTest.xml
• tna6Explicit_NonbondedForcePMETest.xml
• ubiquitinImplicit.pos
• ubiquitinImplicit.xml
• ubiquitinImplicitGromacsAmber94.pos
• ubiquitinImplicitGromacsAmber94_GbsaObcForceNoCutoffTest.xml
• water12AExplicit.pos
• water12AExplicit_CustomNonbondedForceNoCutoffTest_1.xml
• water12AExplicit_CustomNonbondedForceNonPeriodicCutoffTest_1.xml
• water12AExplicit_CustomNonbondedForcePeriodicCutoffTest_1.xml
• water12AExplicit_NonbondedForceCutoffNonPeriodicTest.xml
• water12AExplicit_NonbondedForceCutoffPeriodicTest.xml
• water12AExplicit_NonbondedForceEnergyGradientCutoffNonPeriodicTest.xml
• water12AExplicit_NonbondedForceEnergyGradientCutoffPeriodicTest.xml
• water12AExplicit_NonbondedForceEnergyGradientEwaldTest.xml
• water12AExplicit_NonbondedForceEnergyGradientPMETest.xml
• water12AExplicit_NonbondedForceEwaldTest.xml
• water12AExplicit_NonbondedForcePMETest.xml