Integrator

class simtk.openmm.openmm.Integrator(*args, **kwargs)

An Integrator defines a method for simulating a System by integrating the equations of motion. This is an abstract class. Subclasses define particular integration methods.

Each Integrator object is bound to a particular Context which it integrates. This connection is specified by passing the Integrator as an argument to the constructor of the Context.

__init__(*args, **kwargs)

Methods

__init__(*args, **kwargs)
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.

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

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

getConstraintTolerance(self) → double

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

setConstraintTolerance(self, tol)

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

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

__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__