Test Systems
openmmtools.testsystems contains a variety of test systems useful for benchmarking, validation, testing, and debugging.
Analytically tractable systems
These test systems are simple test systems where some properties are analytically tractable.
HarmonicOscillator |
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PowerOscillator |
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ConstraintCoupledHarmonicOscillator |
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HarmonicOscillatorArray |
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IdealGas |
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MolecularIdealGas |
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Diatom |
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CustomExternalForcesTestSystem |
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CustomGBForceSystem |
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LennardJonesPair |
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Clusters and simple fluids
DiatomicFluid |
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UnconstrainedDiatomicFluid |
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ConstrainedDiatomicFluid |
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DipolarFluid |
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UnconstrainedDipolarFluid |
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ConstrainedDipolarFluid |
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LennardJonesCluster |
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LennardJonesFluid |
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LennardJonesFluidTruncated |
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LennardJonesFluidSwitched |
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LennardJonesGrid |
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CustomLennardJonesFluidMixture |
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WCAFluid |
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DoubleWellDimer_WCAFluid |
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DoubleWellChain_WCAFluid |
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TolueneVacuum |
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TolueneImplicit |
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TolueneImplicitHCT |
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TolueneImplicitOBC1 |
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TolueneImplicitOBC2 |
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TolueneImplicitGBn |
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TolueneImplicitGBn2 |
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MethanolBox |
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WaterCluster |
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Water boxes
WaterBox |
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FlexibleWaterBox |
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FlexibleReactionFieldWaterBox |
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FlexiblePMEWaterBox |
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PMEWaterBox |
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GiantFlexibleWaterBox |
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FourSiteWaterBox |
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FiveSiteWaterBox |
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DischargedWaterBox |
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FlexibleDischargedWaterBox |
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GiantFlexibleDischargedWaterBox |
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DischargedWaterBoxHsites |
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AlchemicalWaterBox |
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WaterCluster |
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Peptide and protein systems
AlanineDipeptideVacuum |
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AlanineDipeptideImplicit |
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AlanineDipeptideExplicit |
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DHFRExplicit |
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LysozymeImplicit |
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SrcImplicit |
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SrcExplicit |
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SrcExplicitReactionField |
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Complexes
HostGuestVacuum |
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HostGuestImplicit |
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HostGuestImplicitHCT |
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HostGuestImplicitOBC1 |
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HostGuestImplicitOBC2 |
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HostGuestImplicitGBn |
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HostGuestImplicitGBn2 |
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HostGuestExplicit |
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Polarizable test systems
AMOEBAIonBox |
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AMOEBAProteinBox |
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Test system base classes
These are base classes you can inherit from to develop new test systems.
