Isobaric Molecular Dynamics Version of the Generalized Replica Exchange Method (gREM): Liquid–Vapor Equilibrium

• DOI: 10.1021/acs.jpcb.5b07614
• Publication Date: 2015-09-23T21:12:17Z
• Authors: Edyta Małolepsza; Maxim Secor; Tom Keyes
• Keywords: Isobaric process

A prescription for sampling isobaric generalized ensembles with molecular dynamics is presented and applied to the replica exchange method (gREM), which was designed simulate first-order phase transitions. The properties of gREM ensemble are discussed, a study liquid-vapor equilibrium guest molecules given gas hydrate formation mW water model. Phase diagrams, critical parameters, law corresponding states obtained.