Calculation of free energy surfaces using the methods of thermodynamic perturbation theory |
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| Institution: | 1. School of Mechanical and Electrical Engineering, Jiangsu Normal University, Xuzhou, 221116, China;2. Jiang su Jiangzhu Institute, Xuzhou, 221116, China;3. Jiangsu Key Laboratory of 3D Printing Equipment and Application Technology, Nantong Institute of Technology, Nantong, 226002, China;1. Instituto de Química, Universidade Federal Fluminense, Outeiro S. João Batista S/N, 24020-141 Niterói, RJ, Brazil;2. Instituto de Ciências Biológicas, Universidade Federal de Minas Gerais, Av. Antônio Carlos 6627, 30123-970 Belo Horizonte, MG, Brazil |
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| Abstract: | A molecular dynamics method for determining the free energy difference between systems separated in configuration space has been developed. With this new approach, which is based on thermodynamic perturbation techniques, potentials of mean force for conformational changes may be calculated. As a test of the method, the potential of mean force and radial distribution function for liquid argon have been computed. The results are in good agreement with those obtained from an ordinary simulation. |
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