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Optimization of Monte Carlo weighted methods for part of variables

โœ Scribed by Medvedev, I. N.; Mikhailov, G. A.


Book ID
120105641
Publisher
Walter de Gruyter GmbH & Co. KG
Year
2003
Tongue
English
Weight
175 KB
Volume
18
Category
Article
ISSN
0927-6467

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We introduce error weighting functions into the perturbative Monte Carlo method for use with a hybrid ab initio quantum ลฝ . mechanicsrmolecular mechanics QMrMM potential. The perturbative Monte Carlo approach introduced earlier provides a means to reduce the number of full SCF calculations in simula