Package ffx.openmm.drude

Class DrudeSCFIntegrator

java.lang.Object

ffx.openmm.Integrator

ffx.openmm.drude.DrudeIntegrator

ffx.openmm.drude.DrudeSCFIntegrator

public class DrudeSCFIntegrator
extends DrudeIntegrator

This is a leap-frog Verlet Integrator that simulates systems with Drude particles. It uses the self-consistent field (SCF) method: at every time step, the positions of Drude particles are adjusted to minimize the potential energy.

This Integrator requires the System to include a DrudeForce, which it uses to identify the Drude particles.

Field Summary

Fields inherited from class ffx.openmm.Integrator

pointer

Constructor Summary

Constructors

Constructor	Description
DrudeSCFIntegrator(double stepSize)	Create a DrudeSCFIntegrator.

Method Summary

Modifier and Type	Method	Description
void	destroy()	Destroy the integrator.
double	getMinimizationErrorTolerance()	Get the error tolerance to use when minimizing the potential energy.
void	setMinimizationErrorTolerance(double tolerance)	Set the error tolerance to use when minimizing the potential energy.
void	step(int steps)	Advance a simulation through time by taking a series of time steps.

Methods inherited from class ffx.openmm.drude.DrudeIntegrator

getDrudeTemperature, getMaxDrudeDistance, getRandomNumberSeed, setDrudeTemperature, setMaxDrudeDistance, setRandomNumberSeed

Methods inherited from class ffx.openmm.Integrator

getConstraintTolerance, getIntegrationForceGroups, getPointer, getStepSize, setConstraintTolerance, setIntegrationForceGroups, setPointer, setStepSize

Methods inherited from class java.lang.Object

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

Constructor Details

DrudeSCFIntegrator

public DrudeSCFIntegrator(double stepSize)

Create a DrudeSCFIntegrator.

Parameters:

stepSize - the step size with which to integrator the system (in picoseconds)

Method Details

destroy

public void destroy()

Destroy the integrator.

This method releases the memory associated with the DrudeSCFIntegrator object. After calling this method, the integrator should not be used.

Overrides:

destroy in class DrudeIntegrator

getMinimizationErrorTolerance

public double getMinimizationErrorTolerance()

Get the error tolerance to use when minimizing the potential energy. This roughly corresponds to the maximum allowed force magnitude on the Drude particles after minimization.

Returns:

the error tolerance to use, measured in kJ/mol/nm

setMinimizationErrorTolerance

public void setMinimizationErrorTolerance(double tolerance)

Set the error tolerance to use when minimizing the potential energy. This roughly corresponds to the maximum allowed force magnitude on the Drude particles after minimization.

Parameters:

tolerance - the error tolerance to use, measured in kJ/mol/nm

step

public void step(int steps)

Advance a simulation through time by taking a series of time steps.

Overrides:

step in class DrudeIntegrator

Parameters:

steps - the number of time steps to take