Uses of Class
ffx.potential.ForceFieldEnergy
Packages that use ForceFieldEnergy
Package
Description
The MC package implements a variety of Monte Carlo moves for optimization and simulation
algorithms.
The Potential package implements molecular mechanics force fields with shared memory Parallel
Java and via OpenMM.
The Potential CLI package defines reusable options for PicoCLI command line scripts.
The Utils package implements core functionality needed for using the Potential package, such as
opening and closing structure files, basic force field energy evaluations, etc.
The UI package provides views and controllers for manipulating molecular systems.
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Uses of ForceFieldEnergy in ffx.algorithms.mc
Constructors in ffx.algorithms.mc with parameters of type ForceFieldEnergyModifierConstructorDescriptionRosenbluthCBMC
(MolecularAssembly molecularAssembly, ForceFieldEnergy ffe, Thermostat thermostat, List<Residue> targets, int mcFrequency, int trialSetSize, boolean writeSnapshots) RRMC constructor.RosenbluthOBMC
(MolecularAssembly molecularAssembly, ForceFieldEnergy forceFieldEnergy, Thermostat thermostat, List<Residue> targets, int mcFrequency, int trialSetSize) RRMC constructor.RosenbluthOBMC
(MolecularAssembly molecularAssembly, ForceFieldEnergy forceFieldEnergy, Thermostat thermostat, List<Residue> targets, int mcFrequency, int trialSetSize, boolean writeSnapshots) Constructor for RosenbluthOBMC. -
Uses of ForceFieldEnergy in ffx.potential
Methods in ffx.potential that return ForceFieldEnergyModifier and TypeMethodDescriptionstatic ForceFieldEnergy
ForceFieldEnergy.energyFactory
(MolecularAssembly assembly) Static factory method to create a ForceFieldEnergy, possibly via FFX or OpenMM implementations.static ForceFieldEnergy
ForceFieldEnergy.energyFactory
(MolecularAssembly assembly, int numThreads) Static factory method to create a ForceFieldEnergy, possibly via FFX or OpenMM implementations.MolecularAssembly.getPotentialEnergy()
Getter for the fieldpotentialEnergy
.Methods in ffx.potential with parameters of type ForceFieldEnergyModifier and TypeMethodDescriptionvoid
MolecularAssembly.setPotential
(ForceFieldEnergy potentialEnergy) setPotentialConstructors in ffx.potential with parameters of type ForceFieldEnergyModifierConstructorDescriptionXtalEnergy
(ForceFieldEnergy forceFieldEnergy, MolecularAssembly molecularAssembly) Constructor for XtalEnergy.XtalEnergy
(ForceFieldEnergy forceFieldEnergy, MolecularAssembly molecularAssembly, boolean latticeOnly) Constructor for XtalEnergy. -
Uses of ForceFieldEnergy in ffx.potential.cli
Methods in ffx.potential.cli with parameters of type ForceFieldEnergyModifier and TypeMethodDescriptionvoid
SaveOptions.preSaveOperations
(ForceFieldEnergy forceFieldEnergy) Performs key operations prior to saving to disc, such as application of geometric constraints. -
Uses of ForceFieldEnergy in ffx.potential.commands
Fields in ffx.potential.commands declared as ForceFieldEnergy -
Uses of ForceFieldEnergy in ffx.potential.openmm
Subclasses of ForceFieldEnergy in ffx.potential.openmmModifier and TypeClassDescriptionclass
Compute the potential energy and derivatives using OpenMM. -
Uses of ForceFieldEnergy in ffx.potential.utils
Methods in ffx.potential.utils that return ForceFieldEnergyModifier and TypeMethodDescriptionPotentialsFunctions.energy
(MolecularAssembly assembly) Evaluates the energy of a MolecularAssembly and returns its ForceFieldEnergy object.PotentialsFunctions.energy
(MolecularAssembly[] molecularAssemblies) Evaluates the energy of each MolecularAssembly and returns their ForceFieldEnergy instances.PotentialsUtils.energy
(MolecularAssembly molecularAssembly) Evaluates the energy of a MolecularAssembly and returns its ForceFieldEnergy object.PotentialsUtils.energy
(MolecularAssembly[] molecularAssemblies) Evaluates the energy of each MolecularAssembly and returns their ForceFieldEnergy instances. -
Uses of ForceFieldEnergy in ffx.ui
Methods in ffx.ui that return ForceFieldEnergyModifier and TypeMethodDescriptionModelingShell.energy()
energyUIUtils.energy
(MolecularAssembly molecularAssembly)