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The implementation of constraints in molecular mechanics to explore potential energy surfaces

โœ Scribed by B. van de Graaf; J. M. A. Baas

Publisher
Elsevier Science
Year
2010
Tongue
English
Weight
149 KB
Volume
99
Category
Article
ISSN
0165-0513

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โœฆ Synopsis

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.

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