Isobaric molecular dynamics version of the generalized replica exchange method (gREM): Liquid–vapor equilibrium

Malolepsza, Edyta; Secor, Maxim; Keyes, Tom

doi:10.1021/acs.jpcb.5b07614

Title: Isobaric molecular dynamics version of the generalized replica exchange method (gREM): Liquid–vapor equilibrium

Journal Article · Wed Sep 23 00:00:00 EDT 2015 · Journal of Physical Chemistry. B, Condensed Matter, Materials, Surfaces, Interfaces and Biophysical Chemistry

DOI:https://doi.org/10.1021/acs.jpcb.5b07614· OSTI ID:1247477

Malolepsza, Edyta ^[1]; Secor, Maxim ^[1]; Keyes, Tom ^[1]

Boston Univ., Boston, MA (United States)

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

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Research Organization:: Boston Univ., MA (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES)

Contributing Organization:: Boston University Center for Computational Science

Grant/Contract Number:: SC0008810

OSTI ID:: 1247477

Journal Information:: Journal of Physical Chemistry. B, Condensed Matter, Materials, Surfaces, Interfaces and Biophysical Chemistry, Vol. 119, Issue 42; ISSN 1520-6106

Publisher:: American Chemical SocietyCopyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 7 works

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References (19)

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Cited By (2)

Studying vapor-liquid transition using a generalized ensemble Ballal, Deepti; Lu, Qing; Raju, Muralikrishna The Journal of Chemical Physics, Vol. 151, Issue 13 https://doi.org/10.1063/1.5116252	journal	October 2019
Current MD forcefields fail to capture key features of protein structure and fluctuations: A case study of cyclophilin A and T4 lysozyme Mei, Zhe; Grigas, Alex T.; Treado, John D. arXiv https://doi.org/10.48550/arxiv.2012.03132	preprint	January 2020

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Title: Isobaric molecular dynamics version of the generalized replica exchange method (gREM): Liquid–vapor equilibrium

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