Package ffx.algorithms.dynamics.integrators

Class VelocityVerlet

java.lang.Object

ffx.algorithms.dynamics.integrators.Integrator

ffx.algorithms.dynamics.integrators.VelocityVerlet

public class VelocityVerlet
extends Integrator

Integrate Newton's equations of motion using a Velocity Verlet multistep recursion formula.

Since:

1.0

Author:

Michael J. Schnieders

Field Summary

Fields inherited from class ffx.algorithms.dynamics.integrators.Integrator

constraints, constraintTolerance, dt, state, useConstraints

Constructor Summary

Constructors

Constructor	Description
VelocityVerlet(SystemState state)	Constructor for VelocityVerlet.

Method Summary

Modifier and Type	Method	Description
void	postForce(double[] gradient)	Integrator post-force evaluation operation.
void	preForce(Potential potential)	Integrator pre-force evaluation operation.
void	setTimeStep(double dt)	Set the time step.
String	toString()

Methods inherited from class ffx.algorithms.dynamics.integrators.Integrator

addConstraints, copyAccelerationToPrevious, getConstraints, getTimeStep, parseIntegrator

Methods inherited from class java.lang.Object

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

Constructor Details

VelocityVerlet

public VelocityVerlet(SystemState state)

Constructor for VelocityVerlet.

Parameters:

state - The current state of the molecular dynamics simulation to operate on.

Method Details

postForce

public void postForce(double[] gradient)

Integrator post-force evaluation operation.

Use Newton's second law to find accelerations and then full-step velocities.

Specified by:

postForce in class Integrator

Parameters:

gradient - the gradient for the post-force operation.

preForce

public void preForce(Potential potential)

Integrator pre-force evaluation operation.

Find half-step velocities and full-step positions.

Specified by:

preForce in class Integrator

Parameters:

potential - the Potential this integrator operates on.

setTimeStep

public void setTimeStep(double dt)

Set the time step.

Specified by:

setTimeStep in class Integrator

Parameters:

dt - the time step (psec).

toString

public String toString()

Overrides:

toString in class Object