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

Lula Rosso; Peter Mináry; Zhongwei Zhu; Mark E. Tuckerman

doi:10.1063/1.1448491

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

Lula Rosso, Peter Mináry, Zhongwei Zhu, Mark E. Tuckerman

Chemistry

Research output: Contribution to journal › Article › peer-review

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 language	English (US)
Pages (from-to)	4389-4402
Number of pages	14
Journal	Journal of Chemical Physics
Volume	116
Issue number	11
DOIs	https://doi.org/10.1063/1.1448491
State	Published - Mar 15 2002

ASJC Scopus subject areas

General Physics and Astronomy
Physical and Theoretical Chemistry

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10.1063/1.1448491

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title = "On the use of the adiabatic molecular dynamics technique in the calculation of free energy profiles",

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.",

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AU - Zhu, Zhongwei

AU - Tuckerman, Mark E.

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Y1 - 2002/3/15

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AB - 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.

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

Abstract

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