Pressure control using stochastic cell rescaling.
J Chem Phys
; 153(11): 114107, 2020 Sep 21.
Article
em En
| MEDLINE
| ID: mdl-32962386
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.
Texto completo:
1
Base de dados:
MEDLINE
Assunto principal:
Modelos Químicos
Tipo de estudo:
Health_economic_evaluation
Idioma:
En
Revista:
J Chem Phys
Ano de publicação:
2020
Tipo de documento:
Article
País de afiliação:
Itália