On the use of the adiabatic molecular dynamics technique in the calculation of free energy profiles

Lula Rosso, Peter Mináry, Zhongwei Zhu, Mark Tuckerman

Research output: Contribution to journalArticle

Abstract

A molecular dynamics method was presented to calculate free energy profiles for rare events. The method was based on the creation of an adiabatic separation between the reaction coordinate and the remaining degree of freedom within a molecular dynamic run. The reaction coordinate was maintained at a high temperature relative to the remaining degree of freedom. The method was applied to a variety of problems including a two-dimensional free energy surface.

Original languageEnglish (US)
Pages (from-to)4389-4402
Number of pages14
JournalJournal of Chemical Physics
Volume116
Issue number11
DOIs
StatePublished - Mar 15 2002

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Free energy
Molecular dynamics
degrees of freedom
free energy
molecular dynamics
profiles
Temperature

ASJC Scopus subject areas

  • Atomic and Molecular Physics, and Optics

Cite this

On the use of the adiabatic molecular dynamics technique in the calculation of free energy profiles. / Rosso, Lula; Mináry, Peter; Zhu, Zhongwei; Tuckerman, Mark.

In: Journal of Chemical Physics, Vol. 116, No. 11, 15.03.2002, p. 4389-4402.

Research output: Contribution to journalArticle

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