qmmm_pme.dynamics package

Submodules

qmmm_pme.dynamics.dynamics module

A module for defining the Dynamics base and derived classes.

class qmmm_pme.dynamics.dynamics.Dynamics(timestep)[source]

Bases: ABC

A base class for defining dynamics.

Parameters:

timestep (float | int) – The timestep that the Simulation propagates with, in femtoseconds.

abstract build_integrator(system)[source]

Build the Integrator corresponding to the Dynamics object.

Parameters:

system (System) – The System object to integrate forces for.

Returns:

The Integrator object.

Return type:

Integrator

timestep: float | int
class qmmm_pme.dynamics.dynamics.Langevin(timestep, temperature, friction)[source]

Bases: Dynamics

A Dynamics object storing parameters necessary for creating the Langevin integrator.

Parameters:

  • temperature (float | int) – The temperature, in Kelvin.

  • friction (float | int) – The friction felt by particles as a result of a thermostat, in inverse femtoseconds.

  • timestep (float | int) –

build_integrator(system)[source]

Build the Integrator corresponding to the Dynamics object.

Parameters:

system (System) – The System object to integrate forces for.

Returns:

The Integrator object.

Return type:

Integrator

friction: float | int
temperature: float | int
class qmmm_pme.dynamics.dynamics.VelocityVerlet(timestep, temperature)[source]

Bases: Dynamics

A Dynamics object storing parameters necessary for creating the Velocity Verlet integrator.

Parameters:

  • temperature (float | int) – The temperature, in Kelvin.

  • timestep (float | int) –

build_integrator(system)[source]

Build the Integrator corresponding to the Dynamics object.

Parameters:

system (System) – The System object to integrate forces for.

Returns:

The Integrator object.

Return type:

Integrator

temperature: float | int
class qmmm_pme.dynamics.dynamics.Verlet(timestep, temperature)[source]

Bases: Dynamics

A Dynamics object storing parameters necessary for creating the Verlet integrator.

Parameters:

  • temperature (float | int) – The temperature, in Kelvin.

  • timestep (float | int) –

build_integrator(system)[source]

Build the Integrator corresponding to the Dynamics object.

Parameters:

system (System) – The System object to integrate forces for.

Returns:

The Integrator object.

Return type:

Integrator

temperature: float | int

Module contents

A sub-package to define dynamics.