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DrudeSCFIntegrator Class Reference

This is a leap-frog Verlet Integrator that simulates systems with Drude particles. More...

+ Inheritance diagram for DrudeSCFIntegrator:

Public Member Functions

def getMinimizationErrorTolerance
 getMinimizationErrorTolerance(DrudeSCFIntegrator self) -> double More...
 
def setMinimizationErrorTolerance
 setMinimizationErrorTolerance(DrudeSCFIntegrator self, double tol) More...
 
def step
 step(DrudeSCFIntegrator self, int steps) More...
 
def __init__
 init(OpenMM::DrudeSCFIntegrator self, double stepSize) -> DrudeSCFIntegrator init(OpenMM::DrudeSCFIntegrator self, DrudeSCFIntegrator other) -> DrudeSCFIntegrator More...
 
def __del__
 del(OpenMM::DrudeSCFIntegrator self) More...
 
- Public Member Functions inherited from Integrator
def __init__
 
def __del__
 del(OpenMM::Integrator self) More...
 
def getStepSize
 getStepSize(Integrator self) -> double More...
 
def setStepSize
 setStepSize(Integrator self, double size) More...
 
def getConstraintTolerance
 getConstraintTolerance(Integrator self) -> double More...
 
def setConstraintTolerance
 setConstraintTolerance(Integrator self, double tol) More...
 
def step
 step(Integrator self, int steps) More...
 
def __getstate__
 
def __setstate__
 

Public Attributes

 this
 
- Public Attributes inherited from Integrator
 this
 

Detailed Description

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.

Constructor & Destructor Documentation

def __init__ (   self,
  args 
)

init(OpenMM::DrudeSCFIntegrator self, double stepSize) -> DrudeSCFIntegrator init(OpenMM::DrudeSCFIntegrator self, DrudeSCFIntegrator other) -> DrudeSCFIntegrator

Create a DrudeSCFIntegrator.

Parameters
stepSizethe step size with which to integrator the system (in picoseconds)

References simtk.openmm.openmm.stripUnits().

def __del__ (   self)

del(OpenMM::DrudeSCFIntegrator self)

References simtk.openmm.openmm.stripUnits().

Member Function Documentation

def getMinimizationErrorTolerance (   self)

getMinimizationErrorTolerance(DrudeSCFIntegrator self) -> double

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.

References simtk.openmm.openmm.stripUnits().

def setMinimizationErrorTolerance (   self,
  args 
)

setMinimizationErrorTolerance(DrudeSCFIntegrator self, double tol)

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

References simtk.openmm.openmm.stripUnits().

def step (   self,
  args 
)

step(DrudeSCFIntegrator self, int steps)

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

Parameters
stepsthe number of time steps to take

References simtk.openmm.openmm.stripUnits().

Member Data Documentation

this

The documentation for this class was generated from the following file: