AUTOMATIC METHOD OF THE MOLECULAR MECHANICAL POTENTIALS DETERMINATION FOR COARSE-GRAINED REPRESENTATION OF THE MOLECULAR SYSTEM

Svitenkov Andrey, Ekaterina V. Bolgova , Maslov Vladimir G, Boukhanovsky Alexander V

2013 , VOLUME 13, NUMBER 5 ( SEPTEMBER-OCTOBER )

ISSN 2226-1494 (print), ISSN 2500-0373 (online)

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Nikiforov
Vladimir O.
D.Sc., Prof.

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AUTOMATIC METHOD OF THE MOLECULAR MECHANICAL POTENTIALS DETERMINATION FOR COARSE-GRAINED REPRESENTATION OF THE MOLECULAR SYSTEM

A. Svitenkov, E. V. Bolgova, V. G. Maslov, A. V. Boukhanovsky

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Abstract

The article deals with multipurpose automatic method of the molecular mechanical potentials determination based on quantum-chemistry. Common problems of classical molecular mechanical potentials application are described. Suggested method is advisable in the cases if these problems are intricate or potentially inaccurate. It also gives the possibility to increase comparability of modeling results.

Keywords: molecular system, molecular dynamic potentials, quantum chemistry

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