Package ffx.potential.openmm
Class CustomMTSLangevinIntegrator
java.lang.Object
ffx.openmm.Integrator
ffx.openmm.CustomIntegrator
ffx.potential.openmm.CustomMTSLangevinIntegrator
OpenMM Custom MTS Langevin Integrator.
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Field Summary
Fields inherited from class ffx.openmm.Integrator
pointer
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Constructor Summary
ConstructorsConstructorDescriptionCustomMTSLangevinIntegrator
(double dt, double temperature, double frictionCoeff, boolean hasAmoebaCavitationForce) Constructor. -
Method Summary
Modifier and TypeMethodDescriptionvoid
createMTSLangevinSubStep
(int parentSubsteps, int[] forceGroups, int[] subSteps, StringBuilder sb) Create substeps for the MTS Langevin CustomIntegrator.Methods inherited from class ffx.openmm.CustomIntegrator
addComputeGlobal, addComputePerDof, addComputeSum, addConstrainPositions, addConstrainVelocities, addGlobalVariable, addPerDofVariable, addTabulatedFunction, addUpdateContextState, beginIfBlock, beginWhileBlock, destroy, endBlock, getComputationStep, getComputationStep, getGlobalVariable, getGlobalVariableByName, getGlobalVariableName, getKineticEnergyExpression, getNumComputations, getNumGlobalVariables, getNumPerDofVariables, getNumTabulatedFunctions, getPerDofVariable, getPerDofVariableByName, getPerDofVariableName, getRandomNumberSeed, getTabulatedFunction, getTabulatedFunctionName, setGlobalVariable, setGlobalVariableByName, setKineticEnergyExpression, setPerDofVariable, setPerDofVariableByName, setRandomNumberSeed, step
Methods inherited from class ffx.openmm.Integrator
getConstraintTolerance, getIntegrationForceGroups, getPointer, getStepSize, setConstraintTolerance, setIntegrationForceGroups, setPointer, setStepSize
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Constructor Details
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CustomMTSLangevinIntegrator
public CustomMTSLangevinIntegrator(double dt, double temperature, double frictionCoeff, boolean hasAmoebaCavitationForce) Constructor.- Parameters:
dt
- The time step.temperature
- The temperature.frictionCoeff
- The friction coefficient.hasAmoebaCavitationForce
- Whether the system has an Amoeba cavitation force.
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Method Details
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createMTSLangevinSubStep
public void createMTSLangevinSubStep(int parentSubsteps, int[] forceGroups, int[] subSteps, StringBuilder sb) Create substeps for the MTS Langevin CustomIntegrator.- Parameters:
parentSubsteps
- The number of substeps for the previous force group.forceGroups
- The force groups to be evaluated.subSteps
- The number of substeps for each force group.
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