Package ffx.potential.openmm

Class OpenMMIntegrator

java.lang.Object

ffx.potential.openmm.OpenMMIntegrator

public class OpenMMIntegrator
extends Object

Create and manage an OpenMM Integrator.

An Integrator defines a method for simulating a System by integrating the equations of motion.

Each Integrator object is bound to a particular Context which it integrates. This connection is specified by passing the Integrator as an argument to the constructor of the Context.

Method Summary

Modifier and Type	Method	Description
static CustomMTSIntegrator	createCustomMTSIntegrator(double dt, OpenMMSystem openMMSystem)	Create a Custom MTS Integrator.
static CustomMTSLangevinIntegrator	createCustomMTSLangevinIntegrator(double dt, double temperature, OpenMMSystem openMMSystem)	Create a Custom MTS Langevin integrator.
static Integrator	createIntegrator(String name, double timeStep, double temperature, OpenMMSystem openMMSystem)	Create a integrator.
static LangevinIntegrator	createLangevinIntegrator(double dt, double temperature, ForceField forceField)	Create a Langevin integrator.
static VerletIntegrator	createVerletIntegrator(double dt)	Create a Verlet integrator.

Methods inherited from class java.lang.Object

clone, equals, finalize, getClass, hashCode, notify, notifyAll, toString, wait, wait, wait

Method Details

createIntegrator

public static Integrator createIntegrator(String name,
 double timeStep,
 double temperature,
 OpenMMSystem openMMSystem)

Create a integrator.

Parameters:

name - Name of the integrator to use.

timeStep - Time step (psec).

temperature - Target temperature (kelvin).

openMMSystem - OpenMM System.

Returns:

Integrator reference.

createLangevinIntegrator

public static LangevinIntegrator createLangevinIntegrator(double dt,
 double temperature,
 ForceField forceField)

Create a Langevin integrator.

Parameters:

dt - Time step (psec).

temperature - Temperature (K).

forceField - Force field.

createCustomMTSIntegrator

public static CustomMTSIntegrator createCustomMTSIntegrator(double dt,
 OpenMMSystem openMMSystem)

Create a Custom MTS Integrator.

Parameters:

dt - The outer time step (psec).

createCustomMTSLangevinIntegrator

public static CustomMTSLangevinIntegrator createCustomMTSLangevinIntegrator(double dt,
 double temperature,
 OpenMMSystem openMMSystem)

Create a Custom MTS Langevin integrator.

Parameters:

dt - The outer time step (psec).

temperature - The target temperature (K).

openMMSystem - OpenMM System.

createVerletIntegrator

public static VerletIntegrator createVerletIntegrator(double dt)

Create a Verlet integrator.

Parameters:

dt - Time step (psec).