Section: New Results

Single-pass Incremental Force Updates for Adaptively Restrained Molecular Dynamics

Participants : Krishna Kant Singh, Stephane Redon.

We proposed new, single-pass incremental force updates algorithms to efficiently simulate a system using ARMD [13]. We assessed different algorithms for speedup measurements and implemented them in the LAMMPS MD package. We validated the single-pass incremental force update algorithm on four different benchmarks using diverse pair potentials. The proposed algorithm allows us to perform simulation of a system faster than traditional MD in both NVE and NVT ensembles. Moreover, ARMD using the new single-pass algorithm speeds up the convergence of observables in wall-clock time.