Integrators¶

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