Section: New Results

Adaptively Restrained Molecular Dynamics in LAMMPS

Participants : Krishna Kant Singh, Stephane Redon.

Adaptively Restrained Molecular Dynamics (ARMD) is a recently introduced particles simulation method that switches positional degrees of freedom on and off during simulation in order to speed up calculations. In the NVE ensemble, ARMD allows users to trade between precision and speed while, in the NVT ensemble, it makes it possible to compute statistical averages faster. Despite the conceptual simplicity of the approach, however, integrating it in existing molecular dynamics packages is non-trivial, in particular since implemented potentials should a priori be rewritten to take advantage of frozen particles and achieve a speed-up. We proposed novel algorithms for integrating ARMD in LAMMPS, a popular multipurpose molecular simulation package [12]. In particular, we demonstrated how to enable ARMD in LAMMPS without having to re-implement all available force fields. The proposed algorithms were assessed on four different benchmarks, and showed how they allowed us to speed up simulations up to one order of magnitude.