Uses of Class
ffx.potential.SystemState
Package
Description
The Dynamics package implements molecular and stochastic dynamics using a pure Java code path and
via OpenMM.
The Integrators package implements integrators for molecular dynamics simulations.
The Thermostats package implements thermostats for molecular dynamics simulations.
The Potential package implements molecular mechanics force fields with shared memory Parallel
Java and via OpenMM.
The Extended package is progress toward support for constant pH molecular dynamics using extended
system variables (i.e. lambda dynamics on protonation).
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Uses of SystemState in ffx.algorithms.dynamics
Modifier and TypeFieldDescriptionprotected final SystemState
MolecularDynamics.state
Stores the current molecular dynamics state. -
Uses of SystemState in ffx.algorithms.dynamics.integrators
Modifier and TypeFieldDescriptionprotected final SystemState
Integrator.state
The MDState class contains the current state of the Molecular Dynamics simulation.ModifierConstructorDescriptionBetterBeeman
(SystemState state) Constructor for BetterBeeman.Integrator
(SystemState state) Constructor for Integrator.Respa
(SystemState state) Initialize Respa multiple time step molecular dynamics.Stochastic
(double friction, SystemState state) Constructor for Stochastic Dynamics.VelocityVerlet
(SystemState state) Constructor for VelocityVerlet. -
Uses of SystemState in ffx.algorithms.dynamics.thermostats
Modifier and TypeFieldDescriptionprotected final SystemState
Thermostat.state
The molecular dynamics state to be used.ModifierConstructorDescriptionAdiabatic
(SystemState state, Potential.VARIABLE_TYPE[] type) Constructor for Adiabatic.Adiabatic
(SystemState state, Potential.VARIABLE_TYPE[] type, List<Constraint> constraints) Berendsen
(SystemState state, Potential.VARIABLE_TYPE[] type, double targetTemperature) Constructor for Berendsen.Berendsen
(SystemState state, Potential.VARIABLE_TYPE[] type, double targetTemperature, double tau) Constructor for Berendsen.Berendsen
(SystemState state, Potential.VARIABLE_TYPE[] type, double targetTemperature, double tau, List<Constraint> constraints) Bussi
(SystemState state, Potential.VARIABLE_TYPE[] type, double targetTemperature) Constructor for Bussi.Bussi
(SystemState state, Potential.VARIABLE_TYPE[] type, double targetTemperature, double tau) Constructor for Bussi.Bussi
(SystemState state, Potential.VARIABLE_TYPE[] type, double targetTemperature, double tau, List<Constraint> constraints) Thermostat
(SystemState state, Potential.VARIABLE_TYPE[] type, double targetTemperature) Constructor for Thermostat.Thermostat
(SystemState state, Potential.VARIABLE_TYPE[] type, double targetTemperature, List<Constraint> constraints) -
Uses of SystemState in ffx.potential
ModifierConstructorDescriptionUnmodifiableState
(SystemState state) This constructor does a defensive copy of all arrays. -
Uses of SystemState in ffx.potential.extended