Uses of Class
ffx.potential.openmm.OpenMMEnergy
Packages that use OpenMMEnergy
Package
Description
The Optimize package contains local and global optimization algorithms using pure Java and OpenMM
code paths.
The openmm package contains utilities to construct and run Force Field X
potentials on the OpenMM platform, including system builders, custom forces,
alchemical fixed-charge forces, and integrators tailored to FFX simulations.
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Uses of OpenMMEnergy in ffx.algorithms.optimize
Constructors in ffx.algorithms.optimize with parameters of type OpenMMEnergyModifierConstructorDescriptionMinimizeOpenMM(MolecularAssembly molecularAssembly, OpenMMEnergy openMMEnergy) MinimizeOpenMM constructor.MinimizeOpenMM(MolecularAssembly molecularAssembly, OpenMMEnergy openMMEnergy, AlgorithmListener algorithmListener) MinimizeOpenMM constructor. -
Uses of OpenMMEnergy in ffx.potential.openmm
Methods in ffx.potential.openmm with parameters of type OpenMMEnergyModifier and TypeMethodDescriptionstatic ForceAmoebaGeneralizedKirkwoodForce.constructForce(OpenMMEnergy openMMEnergy) Convenience method to construct an AMOEBA Generalized Kirkwood Force.static ForceAmoebaGKCavitationForce.constructForce(OpenMMEnergy openMMEnergy) Convenience method to construct an AMOEBA Cavitation Force.static ForceAmoebaMultipoleForce.constructForce(OpenMMEnergy openMMEnergy) Convenience method to construct an AMOEBA Multipole Force.static ForceAmoebaTorsionTorsionForce.constructForce(OpenMMEnergy openMMEnergy) Convenience method to construct an OpenMM Torsion-Torsion Force.static ForceAmoebaVdwForce.constructForce(OpenMMEnergy openMMEnergy) Convenience method to construct an AMOEBA vdW force.static ForceAmoebaWcaDispersionForce.constructForce(OpenMMEnergy openMMEnergy) Convenience method to construct an AMOEBA WCA Force.static ForceAngleForce.constructForce(OpenMMEnergy openMMEnergy) Convenience method to construct an OpenMM Angle Force.static ForceAngleTorsionForce.constructForce(OpenMMEnergy openMMEnergy) Convenience method to construct an OpenMM Angle-Torsion Force.static ForceBondForce.constructForce(OpenMMEnergy openMMEnergy) Creat a bond force for the OpenMM System.static ForceFixedChargeGBForce.constructForce(OpenMMEnergy openMMEnergy) Construct a GB force.static ForceFixedChargeNonbondedForce.constructForce(OpenMMEnergy openMMEnergy) Convenience method to construct an OpenMM Non-Bonded Force.static ForceImproperTorsionForce.constructForce(OpenMMEnergy openMMEnergy) Convenience method to construct an OpenMM Improper Torsion Force.static ForceInPlaneAngleForce.constructForce(OpenMMEnergy openMMEnergy) Convenience method to construct an OpenMM In-Plane Angle Force.static ForceOutOfPlaneBendForce.constructForce(OpenMMEnergy openMMEnergy) Convenience method to construct an OpenMM Out-of-Plane Bend Force.static ForcePiOrbitalTorsionForce.constructForce(OpenMMEnergy openMMEnergy) Convenience method to construct an OpenMM Pi-Orbital Torsion Force.static ForceRestrainDistanceForce.constructForce(BondType.BondFunction bondFunction, OpenMMEnergy openMMEnergy) Add a Restrain-Bond force to the OpenMM System.static ForceRestrainGroupsForce.constructForce(OpenMMEnergy openMMEnergy) Add a Restrain-Groups force to the OpenMM System.static ForceRestrainPositionsForce.constructForce(OpenMMEnergy openMMEnergy) Add a Restrain-Position force to the OpenMM System.static ForceRestrainTorsionsForce.constructForce(OpenMMEnergy openMMEnergy) Convenience method to construct an OpenMM Torsion Force.static ForceStretchBendForce.constructForce(OpenMMEnergy openMMEnergy) Convenience method to construct an OpenMM Stretch-Bend Force.static ForceStretchTorsionForce.constructForce(OpenMMEnergy openMMEnergy) Convenience method to construct an OpenMM Stretch-Torsion Force.static ForceTorsionForce.constructForce(OpenMMEnergy openMMEnergy) Convenience method to construct an OpenMM Torsion Force.static ForceUreyBradleyForce.constructForce(OpenMMEnergy openMMEnergy) Convenience method to construct an OpenMM Urey-Bradley Force.voidAmoebaGeneralizedKirkwoodForce.updateForce(Atom[] atoms, OpenMMEnergy openMMEnergy) Update the force.voidAmoebaGKCavitationForce.updateForce(Atom[] atoms, OpenMMEnergy openMMEnergy) Update the Cavitation force.voidAmoebaMultipoleForce.updateForce(Atom[] atoms, OpenMMEnergy openMMEnergy) Update the force parameters for the AMOEBA Multipole Force.voidAmoebaVdwForce.updateForce(Atom[] atoms, OpenMMEnergy openMMEnergy) Update the vdW force.voidAmoebaWcaDispersionForce.updateForce(Atom[] atoms, OpenMMEnergy openMMEnergy) Update the WCA force.voidAngleForce.updateForce(OpenMMEnergy openMMEnergy) Update an existing angle force for the OpenMM System.voidBondForce.updateForce(OpenMMEnergy openMMEnergy) Update an existing bond force for the OpenMM System.voidFixedChargeGBForce.updateForce(Atom[] atoms, OpenMMEnergy openMMEnergy) Update the GB force.voidFixedChargeNonbondedForce.updateForce(Atom[] atoms, OpenMMEnergy openMMEnergy) Update an existing non-bonded force for the OpenMM System.voidImproperTorsionForce.updateForce(OpenMMEnergy openMMEnergy) Update the Improper Torsion force.voidInPlaneAngleForce.updateForce(OpenMMEnergy openMMEnergy) Update an existing angle force for the OpenMM System.voidOutOfPlaneBendForce.updateForce(OpenMMEnergy openMMEnergy) Update an existing angle force for the OpenMM System.voidPiOrbitalTorsionForce.updateForce(OpenMMEnergy openMMEnergy) Update the Pi-Orbital Torsion force.voidRestrainTorsionsForce.updateForce(OpenMMEnergy openMMEnergy) Update the Restraint-Torsion force.voidStretchBendForce.updateForce(OpenMMEnergy openMMEnergy) Update this Stretch-Bend Force.voidTorsionForce.updateForce(OpenMMEnergy openMMEnergy) Update the Torsion force.voidUreyBradleyForce.updateForce(OpenMMEnergy openMMEnergy) Update the Urey-Bradley parameters in the OpenMM Context.Constructors in ffx.potential.openmm with parameters of type OpenMMEnergyModifierConstructorDescriptionAmoebaGeneralizedKirkwoodForce(OpenMMEnergy openMMEnergy) AmoebaGKCavitationForce(OpenMMEnergy openMMEnergy) Constructor.AmoebaMultipoleForce(OpenMMEnergy openMMEnergy) Construct an AMOEBA Multipole Force.AmoebaVdwForce(OpenMMEnergy openMMEnergy) The Amoeba vdW Force constructor.AmoebaWcaDispersionForce(OpenMMEnergy openMMEnergy) Create a new Amoeba WCA dispersion force.AngleForce(AnglePotentialEnergy anglePotentialEnergy, OpenMMEnergy openMMEnergy) Create an OpenMM Angle Force.FixedChargeAlchemicalForces(OpenMMEnergy openMMEnergy, FixedChargeNonbondedForce fixedChargeNonBondedForce) FixedChargeGBForce(OpenMMEnergy openMMEnergy) FixedChargeGBForce constructor.FixedChargeNonbondedForce(OpenMMEnergy openMMEnergy) InPlaneAngleForce(AnglePotentialEnergy anglePotentialEnergy, OpenMMEnergy openMMEnergy) Create an OpenMM Angle Force.OpenMMSystem(OpenMMEnergy openMMEnergy) OpenMMSystem constructor.RestrainGroupsForce(OpenMMEnergy openMMEnergy) Restrain Groups Force constructor.TorsionForce(TorsionPotentialEnergy torsionPotentialEnergy, OpenMMEnergy openMMEnergy) Torsion Force constructor.