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Integrators
================================================================================
.. currentmodule:: ost.mol.mm
.. class:: Integrator
The :class:`Integrator` are a wrapper around the integrators provided by OpenMM and
have to be attached to the :class:`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
:param step_size: Defining timestep in ps
:type step_size: :class:`float`
.. class:: VariableVerletIntegrator(error_tol)
Implementation of Verlet dynamics with variable time steps
:param error_tol: Error tolerance
:type error_tol: :class:`float`
.. method:: GetErrorTolerance()
:returns: :class:`float`
.. method:: SetErrorTolerance(tol)
:param tol: Error tolerance
:type tol: :class:`float`
Langevin Dynamics
--------------------------------------------------------------------------------
.. class:: LangevinIntegrator(temperature, friction_coeff, step_size)
Implementation of the Langevin dynamics
:param temperature: Temperature of heat bath in K
:param friction_coeff: Friction coefficient coupling the
system to the heat bath in 1/ps
:param step_size: Defining timestep in ps
:type temperature: :class:`float`
:type friction_coeff: :class:`float`
:type step_size: :class:`float`
.. method:: GetTemperature()
:returns: :class:`float` - the temperature in K
.. method:: SetTemperature(temperature)
:param temperature: Temperature in K
:type temperature: :class:`float`
.. method:: GetFriction()
:returns: :class:`float` - the friction in 1/ps
.. method:: SetFriction(friction)
:param friction: Friction in 1/ps
:type friction: :class:`float`
.. method:: GetRandomNumberSeed()
:returns: :class:`int`
.. method:: SetRandomNumberSeed(seed)
:param seed: Random number seed
:type seed: :class:`int`
.. class:: VariableLangevinIntegrator(temperature, friction_coeff, error_tol)
Implementation of Langevin dynamics with variable time steps
:param temperature: Temperature of heat bath in K
:param friction_coeff: Friction coefficient coupling the
system to the heat bath in 1/ps
:param error_tol: Error tolerance
:type temperature: :class:`float`
:type friction_coeff: :class:`float`
:type error_tolerance: :class:`float`
.. method:: GetTemperature()
:returns: :class:`float` - the temperature in K
.. method:: SetTemperature(temperature)
:param temperature: Temperature in K
:type temperature: :class:`float`
.. method:: GetFriction()
:returns: :class:`float` - the friction in 1/ps
.. method:: SetFriction(friction)
:param friction: Friction in 1/ps
:type friction: :class:`float`
.. method:: GetRandomNumberSeed()
:returns: :class:`int`
.. method:: SetRandomNumberSeed(seed)
:param seed: Random number seed
:type seed: :class:`int`
.. method:: GetErrorTolerance()
:returns: :class:`float`
.. method:: SetErrorTolerance(tol)
:param tol: Error tolerance
:type tol: :class:`float`
Brownian Dynamics
--------------------------------------------------------------------------------
.. class:: BrownianIntegrator(temperature, friction_coeff, step_size)
Implementation of Brownian dynamics
:param temperature: Temperature of heat bath in K
:param friction_coeff: Friction coefficient coupling the
system to the heat bath in 1/ps
:param step_size: Defining timestep in ps.
:type temperature: :class:`float`
:type friction_coeff: :class:`float`
:type step_size: :class:`float`
.. method:: GetTemperature()
:returns: :class:`float` - the temperature in K
.. method:: SetTemperature(temperature)
:param temperature: Temperature in K
:type temperature: :class:`float`
.. method:: GetFriction()
:returns: :class:`float` - the friction in 1/ps
.. method:: SetFriction(friction)
:param friction: Friction in 1/ps
:type friction: :class:`float`
.. method:: GetRandomNumberSeed()
:returns: :class:`int`
.. method:: SetRandomNumberSeed(seed)
:param seed: Random number seed
:type seed: :class:`int`
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