Uses of Class
ffx.algorithms.dynamics.thermostats.Thermostat
Package
Description
The Dynamics package implements molecular and stochastic dynamics using a pure Java code path and
via OpenMM.
The Thermostats package implements thermostats for molecular dynamics simulations.
The MC package implements a variety of Monte Carlo moves for optimization and simulation
algorithms.
The X-ray package implements support for X-ray and Neutron refinement.
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Uses of Thermostat in ffx.algorithms.dynamics
Modifier and TypeMethodDescriptionMolecularDynamics.getThermostat()
Getter for the fieldthermostat
.Modifier and TypeMethodDescriptionvoid
MolecularDynamics.setThermostat
(Thermostat thermostat) Setter for the fieldthermostat
. -
Uses of Thermostat in ffx.algorithms.dynamics.thermostats
Modifier and TypeClassDescriptionclass
The Adiabatic thermostat is for NVE simulations and does not alter particle velocities.class
Thermostat a molecular dynamics trajectory to an external bath using the Berendsen weak-coupling thermostat.class
Thermostat a molecular dynamics trajectory to an external bath using the Bussi, Donadio, and Parrinello method. -
Uses of Thermostat in ffx.algorithms.mc
ModifierConstructorDescriptionRosenbluthCBMC
(MolecularAssembly molecularAssembly, ForceFieldEnergy ffe, Thermostat thermostat, List<Residue> targets, int mcFrequency, int trialSetSize, boolean writeSnapshots) RRMC constructor.RosenbluthOBMC
(MolecularAssembly molecularAssembly, ForceFieldEnergy forceFieldEnergy, Thermostat thermostat, List<Residue> targets, int mcFrequency, int trialSetSize) RRMC constructor.RosenbluthOBMC
(MolecularAssembly molecularAssembly, ForceFieldEnergy forceFieldEnergy, Thermostat thermostat, List<Residue> targets, int mcFrequency, int trialSetSize, boolean writeSnapshots) Constructor for RosenbluthOBMC. -
Uses of Thermostat in ffx.xray
Modifier and TypeFieldDescriptionprotected Thermostat
RefinementEnergy.thermostat
A thermostat instance.Modifier and TypeMethodDescriptionRefinementEnergy.getThermostat()
Getter for the fieldthermostat
.Modifier and TypeMethodDescriptionvoid
RefinementEnergy.setThermostat
(Thermostat thermostat) Setter for the fieldthermostat
.