Integrators¶
- class Integrator¶
The
Integrator
are a wrapper around the integrators provided by OpenMM and have to be attached to theSettings
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
Langevin Dynamics¶
- class LangevinIntegrator(temperature, friction_coeff, step_size)¶
Implementation of the Langevin dynamics
- Parameters:
temperature (
float
) – Temperature of heat bath in Kfriction_coeff (
float
) – Friction coefficient coupling the system to the heat bath in 1/psstep_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 Kfriction_coeff (
float
) – Friction coefficient coupling the system to the heat bath in 1/pserror_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 Kfriction_coeff (
float
) – Friction coefficient coupling the system to the heat bath in 1/psstep_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