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
__delattr__

x.__delattr__(‘name’) <==> del x.name

__format__()

default object formatter

__getattribute__

x.__getattribute__(‘name’) <==> x.name

__hash__
__reduce__()

helper for pickle

__reduce_ex__()

helper for pickle

__sizeof__() → int

size of object in memory, in bytes

__str__
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