relentless.simulate.RunMolecularDynamics#

class relentless.simulate.RunMolecularDynamics(steps, timestep, thermostat=None, barostat=None, analyzers=None)#

Perform a molecular dynamics simulation.

The Verlet-style integrator is used to implement classical molecular dynamics equations of motion. The integrator may optionally accept a Thermostat and a Barostat for temperature and pressure control, respectively. Depending on the Simulation engine, not all combinations of thermostat and barostat may be allowed. Refer to the specific documentation for the engine you plan to use if you are unsure or obtain an error for your chosen combination.

Parameters:

  • steps (int) – Number of simulation time steps.

  • timestep (float) – Simulation time step.

  • thermostat (Thermostat) – Thermostat used for integration (defaults to None).

  • barostat (Barostat) – Barostat used for integration (defaults to None).

  • analyzers (AnalysisOperation or list) – Analysis operations to perform with run (defaults to None).

Methods

Attributes

analyzers