Regular Article - Soft Matter
Advantages of the Rayleigh–Lowe–Andersen thermostat in soft sphere molecular dynamics simulations
, Hoorn, The Netherlands
Accepted: 11 February 2022
Published online: 19 March 2022
The Rayleigh–Lowe–Andersen thermostat is a momentum-conserving, Galilean-invariant analogue of the Andersen thermostat, like the original (Maxwellian) Lowe–Andersen thermostat. However, the Rayleigh–Lowe–Andersen thermostat remains local even if the fluid density becomes low. By using a minimized thermostat interaction radius we show with a molecular dynamics simulation that the Rayleigh–Lowe–Andersen thermostat affects the natural dynamics of a low-density Lennard–Jones fluid in a minimal fashion. We also show that it is no longer necessary to consider a separate simulation just to determine the optimal value of the thermostat interaction radius. Instead, this value is computed directly during the main simulation run. Because the Rayleigh–Lowe–Andersen thermostat can be combined with the velocity Verlet integration scheme, we expect a widespread applicability of the thermal mechanism presented here.
© The Author(s), under exclusive licence to EDP Sciences, SIF and Springer-Verlag GmbH Germany, part of Springer Nature 2022