This document is for OpenStructure version 1.6, the latest version is 2.7 !

# Integrators¶

class Integrator

The Integrator are a wrapper around the integrators provided by OpenMM and have to be attached to the Settings when setting up a simulation. They define the algorithm used to integrate the equations of motion of the system.

## Verlet Dynamics¶

class VerletIntegrator(step_size)

Implementation of Verlet dynamics

Parameters: step_size (float) – Defining timestep in ps
class VariableVerletIntegrator(error_tol)

Implementation of Verlet dynamics with variable time steps

Parameters: error_tol (float) – Error tolerance
GetErrorTolerance()
Returns: float
SetErrorTolerance(tol)
Parameters: tol (float) – Error tolerance

## Langevin Dynamics¶

class LangevinIntegrator(temperature, friction_coeff, step_size)

Implementation of the Langevin dynamics

Parameters: temperature (float) – Temperature of heat bath in K friction_coeff (float) – Friction coefficient coupling the system to the heat bath in 1/ps step_size (float) – Defining timestep in ps
GetTemperature()
Returns: float - the temperature in K
SetTemperature(temperature)
Parameters: temperature (float) – Temperature in K
GetFriction()
Returns: float - the friction in 1/ps
SetFriction(friction)
Parameters: friction (float) – Friction in 1/ps
GetRandomNumberSeed()
Returns: int
SetRandomNumberSeed(seed)
Parameters: seed (int) – Random number seed
class VariableLangevinIntegrator(temperature, friction_coeff, error_tol)

Implementation of Langevin dynamics with variable time steps

Parameters: temperature (float) – Temperature of heat bath in K friction_coeff (float) – Friction coefficient coupling the system to the heat bath in 1/ps error_tol – Error tolerance
GetTemperature()
Returns: float - the temperature in K
SetTemperature(temperature)
Parameters: temperature (float) – Temperature in K
GetFriction()
Returns: float - the friction in 1/ps
SetFriction(friction)
Parameters: friction (float) – Friction in 1/ps
GetRandomNumberSeed()
Returns: int
SetRandomNumberSeed(seed)
Parameters: seed (int) – Random number seed
GetErrorTolerance()
Returns: float
SetErrorTolerance(tol)
Parameters: tol (float) – Error tolerance

## Brownian Dynamics¶

class BrownianIntegrator(temperature, friction_coeff, step_size)

Implementation of Brownian dynamics

Parameters: temperature (float) – Temperature of heat bath in K friction_coeff (float) – Friction coefficient coupling the system to the heat bath in 1/ps step_size (float) – Defining timestep in ps.
GetTemperature()
Returns: float - the temperature in K
SetTemperature(temperature)
Parameters: temperature (float) – Temperature in K
GetFriction()
Returns: float - the friction in 1/ps
SetFriction(friction)
Parameters: friction (float) – Friction in 1/ps
GetRandomNumberSeed()
Returns: int
SetRandomNumberSeed(seed)
Parameters: seed (int) – Random number seed

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## Contents

Documentation is available for the following OpenStructure versions:

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