RESPA

References: TUCKERMAN1992, Guidon2008

Multiple timestep integration based on RESPA (implemented for NVE only). RESPA exploits multiple force_eval. In this case the order of the force_eval maps the order of the respa shells from the slowest to the fastest force evaluation. If force_evals share the same subsys, it’s enough then to specify the subsys in the force_eval corresponding at the first index in the multiple_force_eval list. Can be used to speedup classical and ab initio MD simulations. [Edit on GitHub]

Keywords

FREQUENCY

Keyword descriptions

FREQUENCY: integer = 5 

Usage: FREQUENCY

The number of reference MD steps between two RESPA corrections. [Edit on GitHub]