Classes

ASEIntegrator(get_dynamics_fn, timestep)

Base class for the integrators using ASE backend.

AndersenIntegrator(timestep, temperature[, …])

Andersen thermostat integrator generating NVT ensemble, using the ASE backend.

LangevinIntegrator(timestep, temperature[, …])

Langevin dynamics integrator generating NVT ensemble, using the ASE backend.

NPTBerendsenIntegrator(timestep, …[, …])

Berendsen thermo/barostat integrator generating NPT ensemble, using the ASE backend.

NPTIntegrator(timestep, temperature, …[, …])

Nose-Hoover/Parrinello-Rahman dynamics integrator generating NPT ensemble, using the ASE backend.

NVTBerendsenIntegrator(timestep, temperature)

Berendsen thermostat integrator generating NVT ensemble, using the ASE backend.

VelocityVerletIntegrator(timestep)

Velocity Verlet integrator using ASE backend.