VerletIntegrator

class simtk.openmm.openmm.VerletIntegrator(*args)

This is an Integrator which simulates a System using the leap-frog Verlet algorithm.

__init__(self, stepSize) → VerletIntegrator

__init__(self, other) -> VerletIntegrator

Create a VerletIntegrator.

Parameters:stepSize (double) – the step size with which to integrate the system (in picoseconds)

Methods

__init__((self, stepSize) -> VerletIntegrator)	__init__(self, other) -> VerletIntegrator
getConstraintTolerance((self) -> double)	Get the distance tolerance within which constraints are maintained, as a fraction of the constrained distance.
getStepSize((self) -> double)	Get the size of each time step, in picoseconds.
setConstraintTolerance(self, tol)	Set the distance tolerance within which constraints are maintained, as a fraction of the constrained distance.
setStepSize(self, size)	Set the size of each time step, in picoseconds.
step(self, steps)	Advance a simulation through time by taking a series of time steps.

step(self, steps)

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

Parameters:steps (int) – the number of time steps to take

__copy__(self) → Integrator

getConstraintTolerance(self) → double

Get the distance tolerance within which constraints are maintained, as a fraction of the constrained distance.

getStepSize(self) → double

Get the size of each time step, in picoseconds. If this integrator uses variable time steps, the size of the most recent step is returned.

Returns:the step size, measured in ps Return type:double

setConstraintTolerance(self, tol)

Set the distance tolerance within which constraints are maintained, as a fraction of the constrained distance.

setStepSize(self, size)

Set the size of each time step, in picoseconds. If this integrator uses variable time steps, the effect of calling this method is undefined, and it may simply be ignored.

Parameters:size (double) – the step size, measured in ps