We recently introduced stochastic cell rescaling, a first-order stochastic barostat that can be used for both the equilibration and production phases. Only the isotropic and semi-isotropic variants have been formulated and implemented so far. In this paper, we develop and implement the equat...
Pressure control using stochastic cell rescaling Molecular dynamics simulations require barostats to be performed at 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 i... M Bernetti,...
The anisotropic cell rescaling barostat developed in this work was tested on 4 different systems: Lennard-Jones crystals, ice, gypsum, and gold. In this section, we reported the details of the simulations performed for each system. 2.6.1. Lennard-Jones Crystals We simulated two different Lennard...