narupatools.openmm.integrators¶
Custom integrators for use with OpenMM.
Functions
Velocity-verlet integrator, using RATTLE to implement constraints. |
-
narupatools.openmm.integrators.velocity_verlet_integrator(timestep: float) → openmm.openmm.CustomIntegrator¶ Velocity-verlet integrator, using RATTLE to implement constraints.
This is taken from the documentation for the OpenMM CustomIntegrator class.
- Parameters
timestep – Timestep in picoseconds.
- Returns
Custom integrator that implements velocity-verlet.