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Automatic parameterization of force fields for liquids by simplex optimization

✍ Scribed by Faller, Roland; Schmitz, Heiko; Biermann, Oliver; M�ller-Plathe, Florian

Publisher
John Wiley and Sons
Year
1999
Tongue
English
Weight
199 KB
Volume
20
Category
Article
ISSN
0192-8651

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✦ Synopsis

In this study we demonstrate an automatic method of force field development for molecular simulations. Parameter tuning is taken as an optimization problem in many dimensions. The parameters are automatically adapted to reproduce known experimental data such as the density and the heat of vaporization. Our method is more systematic than guessing parameters and, at the same time, saves human labor in parameterization. It was applied successfully to several molecular liquids. As a test, force fields for 2-methylpentane, tetrahydrofurane, cyclohexene, and cyclohexane were developed.

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