Package ffx.openmm

Class LangevinIntegrator

java.lang.Object

ffx.openmm.Integrator

ffx.openmm.LangevinMiddleIntegrator

ffx.openmm.LangevinIntegrator

public class LangevinIntegrator
extends LangevinMiddleIntegrator

This is an Integrator which simulates a System using Langevin dynamics. It is identical to LangevinMiddleIntegrator. It simply subclasses it without adding or changing anything. The two different classes exist only for historical reasons.

Field Summary

Fields inherited from class ffx.openmm.Integrator

pointer

Constructor Summary

Constructors

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

Method Summary

Methods inherited from class ffx.openmm.LangevinMiddleIntegrator

destroy, getFriction, getRandomNumberSeed, getTemperature, setFriction, setRandomNumberSeed, setTemperature, step

Methods inherited from class ffx.openmm.Integrator

getConstraintTolerance, getIntegrationForceGroups, getPointer, getStepSize, setConstraintTolerance, setIntegrationForceGroups, setPointer, setStepSize

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)

Create a LangevinIntegrator.

Parameters:

dt - the step size with which to integrate the system (in picoseconds)

temp - the temperature of the heat bath (in Kelvin)

gamma - the friction coefficient which couples the system to the heat bath (in inverse picoseconds)