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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21 September 2020
Research Article|
September 16 2020
Pressure control using stochastic cell rescaling
Mattia Bernetti
;
Mattia Bernetti
Scuola Internazionale Superiore di Studi Avanzati
, Via Bonomea 265, Trieste 34136, Italy
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Giovanni Bussi
Giovanni Bussi
a)
Scuola Internazionale Superiore di Studi Avanzati
, Via Bonomea 265, Trieste 34136, Italy
a)Author to whom correspondence should be addressed: bussi@sissa.it
Search for other works by this author on:
a)Author to whom correspondence should be addressed: bussi@sissa.it
Note: This paper is part of the JCP Special Topic on Classical Molecular Dynamics (MD) Simulations: Codes, Algorithms, Force Fields, and Applications.
J. Chem. Phys. 153, 114107 (2020)
Article history
Received:
July 01 2020
Accepted:
August 26 2020
Citation
Mattia Bernetti, Giovanni Bussi; Pressure control using stochastic cell rescaling. J. Chem. Phys. 21 September 2020; 153 (11): 114107. https://doi.org/10.1063/5.0020514
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