How to Derive Force Field Parameters by Genetic Algorithms: Modelling tripod-Mo(CO)3 Compounds as an Example
✍ Scribed by Johannes Hunger; Stefan Beyreuther; Gottfried Huttner; Kurt Allinger; Uwe Radelof; Laszlo Zsolnai
- Publisher
- John Wiley and Sons
- Year
- 1998
- Tongue
- English
- Weight
- 429 KB
- Volume
- 1998
- Category
- Article
- ISSN
- 1434-1948
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✦ Synopsis
Force field parameters used to describe the conformation of coordination compounds involving transition metals are generally derived by a trial-and-error procedure, until a somehow satisfying agreement between the calculated and observed conformations of a few members of a class of related compounds is reached. It is shown in this paper that a more general and less biased alternative is available, applicable to many structures at a time. Genetic Algorithms will effectively optimize force field parameters in an automatic way, on the basis of a potentially exhaustive set of all the structural data available for a given class of compounds. The feasibility of this procedure has been demonstrated by the derivation of force field parameters describing the conformational be-
] by simultaneous optimization based on the structure of ten individual molecules. With the force field parameters relevant to the organic part of these compounds taken from MM2*, the parameters involving contributions from the Mo center were refi-