Package ffx.algorithms.thermodynamics

@ParametersAreNonnullByDefault package ffx.algorithms.thermodynamics

The Thermodynamics package computes free energy differences using Orthogonal Space Tempering (OST) sampling via pure Java or OpenMM (via Monte Carlo OST).

Since:

1.0

Related Packages

Package	Description
ffx.algorithms	The Algorithms package has support for local and global optimization, molecular dynamics simulations, and calculation of free energy differences.
ffx.algorithms.cli	The Algorithms CLI package defines options for PicoCLI command line scripts.
ffx.algorithms.dynamics	The Dynamics package implements molecular and stochastic dynamics using a pure Java code path and via OpenMM.
ffx.algorithms.mc	The MC package implements a variety of Monte Carlo moves for optimization and simulation algorithms.
ffx.algorithms.misc	The Misc package contains a few miscellaneous algorithms.
ffx.algorithms.optimize	The Optimize package contains local and global optimization algorithms using pure Java and OpenMM code paths.

Classes

Class	Description
HistogramData
LambdaData
MonteCarloOST	Sample a thermodynamic path using the OST method, with the time-dependent bias built up using Metropolis Monte Carlo steps.
OrthogonalSpaceTempering	An implementation of the Orthogonal Space Tempering algorithm.
RepExOST	An implementation of RepEx between Orthogonal Space Tempering potentials.
SendSynchronous	Synchronous (blocking) communication of OST counts.