Package ffx.potential.nonbonded.pme

Class Torque

java.lang.Object

ffx.potential.nonbonded.pme.Torque

public class Torque
extends Object

The torque values on a single site defined by a local coordinate frame are converted to Cartesian forces on the original site and sites specifying the local frame.

P. L. Popelier and A. J. Stone, "Formulae for the First and Second Derivatives of Anisotropic Potentials with Respect to Geometrical Parameters", Molecular Physics, 82, 411-425 (1994)

C. Segui, L. G. Pedersen and T. A. Darden, "Towards an Accurate Representation of Electrostatics in Classical Force Fields: Efficient Implementation of Multipolar Interactions in Biomolecular Simulations", Journal of Chemical Physics, 120, 73-87 (2004)

Since:

1.0

Author:

Michael Schnieders

Constructor Summary

Constructors

Constructor	Description
Torque()

Method Summary

Modifier and Type	Method	Description
void	init(int[][] axisAtom, MultipoleType.MultipoleFrameDefinition[] frame, double[][][] coordinates)
void	torque(int i, int iSymm, double[] trq, int[] frameIndex, double[][] g)

Methods inherited from class java.lang.Object

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

Constructor Details

Torque

public Torque()

Method Details

init

public void init(int[][] axisAtom,
 MultipoleType.MultipoleFrameDefinition[] frame,
 double[][][] coordinates)

torque

public void torque(int i,
 int iSymm,
 double[] trq,
 int[] frameIndex,
 double[][] g)