5. Integrators API¶

5.1. Classes¶

5.1.1. `OpenMMLangevin` class¶

class moldesign.integrators.OpenMMLangevin(**params)[source]¶

Bases: moldesign.integrators.base.LangevinBase, moldesign.integrators.openmm.OpenMMBaseIntegrator

get_openmm_integrator()[source]¶

5.1.2. `OpenMMVerlet` class¶

class moldesign.integrators.OpenMMVerlet(**params)[source]¶

Bases: moldesign.integrators.openmm.OpenMMBaseIntegrator

get_openmm_integrator()[source]¶

5.1.3. `VelocityVerlet` class¶

class moldesign.integrators.VelocityVerlet(*args, **kwargs)[source]¶

Bases: moldesign.integrators.base.IntegratorBase

prep()[source]¶

run(run_for)[source]¶: Users won’t call this directly - instead, use mol.run Propagate position, momentum by a single timestep using velocity verlet :param run_for: number of timesteps OR amount of time to run for

step()[source]¶