Journal
Scientific and technical journal of information technologies, mechanics and optics
UDK004.021
Issue:5 (87)
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AUTOMATIC METHOD OF THE MOLECULAR MECHANICAL POTENTIALS DETERMINATION FOR COARSE-GRAINED REPRESENTATION OF THE MOLECULAR SYSTEM
Annotation
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.
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