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Molecular mechanics calculation of intermolecular potential energy surfaces: the hydration of formaldehyde

✍ Scribed by Muehlbauer, Wolfgang C. F.; Damewood, James R.

Book ID
120286471
Publisher
American Chemical Society
Year
1988
Tongue
English
Weight
303 KB
Volume
92
Category
Article
ISSN
0022-3654

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πŸ“œ SIMILAR VOLUMES

The implementation of constraints in mol
The implementation of constraints in molecular mechanics to explore potential energy surfaces
✍ B. van de Graaf; J. M. A. Baas πŸ“‚ Article πŸ“… 2010 πŸ› Elsevier Science 🌐 English βš– 149 KB

## Abstract The implementation of a Lagrange multiplier method in a molecular mechanics computer program is discussed. This gives a very efficient method to apply constraints in empirical force field calculations for the exploration of potential energy surfaces.