Package ffx.potential.openmm

Class FixedChargeAlchemicalForces

java.lang.Object

ffx.potential.openmm.FixedChargeAlchemicalForces

public class FixedChargeAlchemicalForces
extends Object

Fixed Charge Alchemical Forces.

1. Handle interactions between non-alchemical atoms with our default OpenMM NonBondedForce. Note that alchemical atoms must have eps=0 to turn them off in this force.

2. Handle interactions between alchemical atoms and mixed non-alchemical invalid input: '<'-> alchemical interactions with an OpenMM CustomNonBondedForce.

Constructor Summary

Constructors

Constructor	Description
FixedChargeAlchemicalForces(OpenMMEnergy openMMEnergy, FixedChargeNonbondedForce fixedChargeNonBondedForce)

Method Summary

Modifier and Type	Method	Description
CustomBondForce	getAlchemicalAlchemicalStericsForce()
CustomNonbondedForce	getFixedChargeSoftcoreForce()
CustomBondForce	getNonAlchemicalAlchemicalStericsForce()

Methods inherited from class java.lang.Object

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

Constructor Details

FixedChargeAlchemicalForces

public FixedChargeAlchemicalForces(OpenMMEnergy openMMEnergy,
 FixedChargeNonbondedForce fixedChargeNonBondedForce)

Method Details

getFixedChargeSoftcoreForce

public CustomNonbondedForce getFixedChargeSoftcoreForce()

getAlchemicalAlchemicalStericsForce

public CustomBondForce getAlchemicalAlchemicalStericsForce()

getNonAlchemicalAlchemicalStericsForce

public CustomBondForce getNonAlchemicalAlchemicalStericsForce()