Uses of Package
ffx.algorithms.cli
Package
Description
The Algorithms CLI package defines options for PicoCLI command line scripts.
The MC package implements a variety of Monte Carlo moves for optimization and simulation
algorithms.
The Misc package contains a few miscellaneous algorithms.
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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ClassDescriptionRepresents command line options for scripts that use a barostat/NPT.Represents command line options for scripts that run molecular dynamics.Represents command line options for scripts that utilize a mobile lambda particle, such as Thermodynamics.Represents command line options for scripts that calculate thermodynamics.Represents categories of thermodynamics algorithms that must be handled differently.
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ClassDescriptionRepresents command line options for scripts that run molecular dynamics.
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ClassDescriptionBase class for scripts in the Algorithms package, providing some key functions.
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ClassDescriptionRepresents command line options for scripts that run molecular dynamics.Represents command line options for scripts that utilize a mobile lambda particle, such as Thermodynamics.Represents command line options for scripts that utilize variants of the Orthogonal Space Tempering (OST) algorithm.