Package ffx.potential

Class FiniteDifferenceUtils

java.lang.Object

ffx.potential.FiniteDifferenceUtils

public class FiniteDifferenceUtils
extends Object

FiniteDifference

Version:

1.0

Constructor Summary

Constructors

Constructor	Description
FiniteDifferenceUtils()

Method Summary

Modifier and Type	Method	Description
static double	computedEdL(Potential potential, LambdaInterface lambdaInterface, ForceField forceField)	Compute dE/dL using finite differences.

Methods inherited from class java.lang.Object

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

Constructor Details

FiniteDifferenceUtils

public FiniteDifferenceUtils()

Method Details

computedEdL

public static double computedEdL(Potential potential,
 LambdaInterface lambdaInterface,
 ForceField forceField)

Compute dE/dL using finite differences.

Parameters:

potential - The potential to compute the energy of.

lambdaInterface - The lambda interface to use.

forceField - The force field to use.

Returns:

The computed dE/dL.