Uses of Class
ffx.algorithms.thermodynamics.MonteCarloOST
Package
Description
The Algorithms CLI package defines options for PicoCLI command line scripts.
The Thermodynamics package computes free energy differences using Orthogonal Space Tempering
(OST) sampling via pure Java or OpenMM (via Monte Carlo OST).
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Uses of MonteCarloOST in ffx.algorithms.cli
Modifier and TypeMethodDescriptionOSTOptions.setupMCOST
(OrthogonalSpaceTempering orthogonalSpaceTempering, MolecularAssembly[] molecularAssemblies, DynamicsOptions dynamicsOptions, ThermodynamicsOptions thermodynamicsOptions, boolean verbose, File dynRestart, AlgorithmListener algorithmListener) setupMCOST.Modifier and TypeMethodDescriptionvoid
OSTOptions.beginMCOST
(MonteCarloOST monteCarloOST, DynamicsOptions dynamicsOptions, ThermodynamicsOptions thermodynamicsOptions) Runs MC-OST. -
Uses of MonteCarloOST in ffx.algorithms.thermodynamics
Modifier and TypeMethodDescriptionstatic RepExOST
RepExOST.repexMC
(OrthogonalSpaceTempering orthogonalSpaceTempering, MonteCarloOST monteCarloOST, DynamicsOptions dynamicsOptions, OSTOptions ostOptions, org.apache.commons.configuration2.CompositeConfiguration compositeConfiguration, String fileType, boolean twoStep, double repexInterval) Construct a RepExOST for Monte Carlo orthogonal space tempering.