Package ffx.openmm

Class LangevinIntegrator

java.lang.Object

ffx.openmm.Integrator

ffx.openmm.LangevinIntegrator

public class LangevinIntegrator
extends Integrator

Langevin Integrator.

Field Summary

Fields inherited from class ffx.openmm.Integrator

pointer

Constructor Summary

Constructors

Constructor	Description
LangevinIntegrator(double dt, double temp, double gamma)	Constructor.

Method Summary

Modifier and Type	Method	Description
void	destroy()	Destroy the integrator.
void	setRandomNumberSeed(int seed)	Set the random number seed.
void	step(int steps)	Step the integrator.

Methods inherited from class ffx.openmm.Integrator

getPointer, setConstraintTolerance, setPointer

Methods inherited from class java.lang.Object

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

Constructor Details

LangevinIntegrator

public LangevinIntegrator(double dt,
 double temp,
 double gamma)

Constructor.

Parameters:

dt - The time step.

temp - The temperature.

gamma - The friction coefficient.

Method Details

step

public void step(int steps)

Step the integrator.

Overrides:

step in class Integrator

Parameters:

steps - The number of steps to take.

setRandomNumberSeed

public void setRandomNumberSeed(int seed)

Set the random number seed.

Parameters:

seed - The random number seed.

destroy

public void destroy()

Destroy the integrator.

Overrides:

destroy in class Integrator