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The consistent force field: Representation of molecular structure by potential energy functions

✍ Scribed by Kjeld Rasmussen

Publisher
Elsevier Science
Year
1983
Tongue
English
Weight
271 KB
Volume
97
Category
Article
ISSN
0022-2860

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πŸ“œ SIMILAR VOLUMES

Construction of molecular mechanics ener
Construction of molecular mechanics energy functions by mathematical transformation of ab initio force fields and structures
✍ K. PalmΓΆ; L.-O. PietilΓ€; S. Krimm πŸ“‚ Article πŸ“… 1991 πŸ› John Wiley and Sons 🌐 English βš– 562 KB

## Abstract A method is presented by which __ab initio__ (or empirical) force fields and structures can be converted to molecular mechanics energy parameters. Using Cartesian coordinates, the effect of van der Waals and other nonquadratic interactions is eliminated from the original spectroscopic f