Premium
Automatic parameterization of force fields for liquids by simplex optimization
Author(s) -
Faller Roland,
Schmitz Heiko,
Biermann Oliver,
MüllerPlathe Florian
Publication year - 1999
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/(sici)1096-987x(19990730)20:10<1009::aid-jcc3>3.0.co;2-c
Subject(s) - force field (fiction) , simplex algorithm , field (mathematics) , vaporization , computer science , mathematics , algorithm , physics , thermodynamics , linear programming , artificial intelligence , pure mathematics
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. ©1999 John Wiley & Sons, Inc. J Comput Chem 20: 1009–1017, 1999