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Calculations of relative free energy surfaces in configuration space using an integration method

โœ Scribed by Cun Xin Wang; Hai Yan Liu; Yun Yu Shi; Fu Hua Huang

Publisher
Elsevier Science
Year
1991
Tongue
English
Weight
359 KB
Volume
179
Category
Article
ISSN
0009-2614

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โœฆ Synopsis

An integration method is presented for calculating, in conjuction with molecular dynamics, free energy differences between states separated in configuration space. A simple model system for liquid neon is used to illustrate the method. The potential of mean force for conformation change is evaluated and the results are in good agreement with that obtained from a direct calibration simulation

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