Pressure control using stochastic cell rescaling

J Chem Phys. 2020 Sep 21;153(11):114107. doi: 10.1063/5.0020514.

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.

MeSH terms

  • Models, Chemical*
  • Molecular Dynamics Simulation
  • Monte Carlo Method
  • Pressure
  • Stochastic Processes
  • Thermodynamics