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Automated molecular mechanics parameterization with simultaneous utilization of experimental and quantum mechanical data
Author(s) -
Norrby PerOla,
Liljefors Tommy
Publication year - 1998
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(19980730)19:10<1146::aid-jcc4>3.0.co;2-m
Subject(s) - lagrange multiplier , computer science , quantum , set (abstract data type) , simplex , simplex algorithm , mathematics , computational science , algorithm , mathematical optimization , physics , quantum mechanics , linear programming , geometry , programming language
A general set of procedures for automated parameterization of molecular mechanics force fields is presented. The current implementation for MacroModel force fields can easily be adapted to other programs running under Unix. Several variants of numerical Newton–Raphson and simplex methodologies are used to fit simultaneously both experimental and quantum mechanical data. In a sample parameterization of ethane, 24 different modes of combining various sources of reference data are compared. The best cost/performance ratio for generating quantum mechanical source data was obtained with the B3LYP/6‐31G* method. The best optimization strategy consists of initial subset optimizations with a modified simplex method, followed by Newton–Raphson optimization using Lagrange multipliers. © 1998 John Wiley & Sons, Inc. J Comput Chem 19: 1146–1166, 1998