Uses of Class
ffx.algorithms.cli.OSTOptions
Packages that use OSTOptions
Package
Description
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 OSTOptions in ffx.algorithms.thermodynamics
Methods in ffx.algorithms.thermodynamics with parameters of type OSTOptionsModifier 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.static RepExOST
RepExOST.repexMD
(OrthogonalSpaceTempering orthogonalSpaceTempering, MolecularDynamics molecularDynamics, DynamicsOptions dynamicsOptions, OSTOptions ostOptions, org.apache.commons.configuration2.CompositeConfiguration compositeConfiguration, String fileType, double repexInterval) Construct a RepExOST for Molecular Dynamics orthogonal space tempering.