Automatic parameterization of force fiel
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Junmei Wang; Peter A. Kollman
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Article
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2001
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John Wiley and Sons
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English
β 142 KB
## Abstract Parmscan is an automatic engine for forceβfield parameterization. In this work, we applied both systematic search (SS) and a genetic algorithm (GA) to optimize the forceβfield parameters (bond length, bond angle, as well as torsional angle terms) to reproduce the relative energies of co