“Pressure control using stochastic cell rescaling” (2020), by Mattia Bernetti et al. Chemistry research paper. Original abstract below, unchanged. A free PDF is available.

Pressure control using stochastic cell rescaling

Mattia Bernetti, Giovanni Bussi · September 16, 2020 · Chemistry

Abstract

Molecular dynamics simulations require barostats to be performed at a constant pressure. The usual recipe is to employ the Berendsen barostat first, which displays a first-order volume relaxation efficient in equilibration but results in incorrect volume fluctuations, followed by a second-order or a Monte Carlo barostat for production runs. In this paper, we introduce stochastic cell rescaling, a first-order barostat that samples the correct volume fluctuations by including a suitable noise term. The algorithm is shown to report volume fluctuations compatible with the isobaric ensemble and its anisotropic variant is tested on a membrane simulation. Stochastic cell rescaling can be straightforwardly implemented in the existing codes and can be used effectively in both equilibration and production phases.

Free PDF DOI: 10.1063/5.0020514