# Pressure control using stochastic cell rescaling

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

- Authors: Mattia Bernetti, Giovanni Bussi
- Published: September 16, 2020
- Field: Chemistry
- DOI: https://doi.org/10.1063/5.0020514
- Free PDF: https://arxiv.org/pdf/2006.09250

## 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.

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