Nose-Hoover chain method for nonequilibrium molecular dynamics simulation

Physical Review. E, Statistical Physics, Plasmas, Fluids, and Related Interdisciplinary Topics
A C Branka

Abstract

It is demonstrated that the Nose-Hoover chain (NHC) thermostat method influences the properties of a system out of equilibrium. A simple modification of the NHC equations is proposed which enables both steady-state averages and time correlation functions to be obtained correctly for nonequilibrium states, and consistent with those computed using Gaussian isokinetic and Nose-Hoover dynamics.

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Citations

Sep 8, 2011·The Journal of Chemical Physics·Andrew Jones, Ben Leimkuhler
Apr 7, 2007·The Journal of Chemical Physics·Xiaohu Liu, Shaofan Li
May 24, 2015·The Journal of Chemical Physics·Puneet Kumar Patra, Baidurya Bhattacharya
Jul 31, 2020·Journal of Biomolecular Structure & Dynamics·Mohamed F AlAjmiMd Tabish Rehman
Nov 23, 2000·Physical Review. E, Statistical Physics, Plasmas, Fluids, and Related Interdisciplinary Topics·A C Branka, K W Wojciechowski
Apr 15, 2015·Physical Review. E, Statistical, Nonlinear, and Soft Matter Physics·S PieprzykA C Brańka
Aug 23, 2020·Molecules : a Journal of Synthetic Chemistry and Natural Product Chemistry·Suhaib SadiqAbdul Rauf Siddiqi

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