Uses of Interface
ffx.algorithms.Terminatable
Packages that use Terminatable
Package
Description
The Dynamics package implements molecular and stochastic dynamics using a pure Java code path and
via OpenMM.
The Optimize package contains local and global optimization algorithms using pure Java and OpenMM
code paths.
The anneal package implements simulated annealing-based optimization,
including an interface for annealing schedules and several concrete schedule
implementations (linear, exponential, and flat-end) used to control temperature
during optimization runs.
The X-ray package implements support for X-ray and Neutron refinement.
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Uses of Terminatable in ffx.algorithms.dynamics
Classes in ffx.algorithms.dynamics that implement TerminatableModifier and TypeClassDescriptionclassRun NVE, NVT, or NPT molecular dynamics.classRuns Molecular Dynamics using OpenMM implementationclassThe PhReplicaExchange implements pH replica exchange.classThe ReplicaExchange implements temperature and lambda replica exchange methods. -
Uses of Terminatable in ffx.algorithms.optimize
Classes in ffx.algorithms.optimize that implement TerminatableModifier and TypeClassDescriptionclassMinimize the energy of a system to an RMS gradient per atom convergence criteria.classMinimize the potential energy of a system to an RMS gradient per atom convergence criteria.classGiven a Context, this class searches for a new set of particle positions that represent a local minimum of the potential energy.classMinimize the potential energy of a system to an RMS gradient per atom convergence criteria.classOptimize protein side-chain conformations and nucleic acid backbone conformations using rotamers. -
Uses of Terminatable in ffx.algorithms.optimize.anneal
Classes in ffx.algorithms.optimize.anneal that implement TerminatableModifier and TypeClassDescriptionclassRun NVT molecular dynamics at a series of temperatures to optimize a structure. -
Uses of Terminatable in ffx.xray
Classes in ffx.xray that implement TerminatableModifier and TypeClassDescriptionclassRefinement minimization class usingOptimizationListenerinterface, constructs aRefinementEnergyobject for this purposeclassScaleBulkMinimize class.classSigmaAMinimize class.classSplineMinimize class.