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Stochastic exploration of molecular mechanics energy surfaces. Hunting for the global minimum

✍ Scribed by Saunders, Martin


Book ID
121860289
Publisher
American Chemical Society
Year
1987
Tongue
English
Weight
442 KB
Volume
109
Category
Article
ISSN
0002-7863

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The implementation of constraints in mol
✍ 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.