Optimizing efficiency of perturbative Monte Carlo method

Autor:	Tom J. Evans, Thanh N. Truong
Rok vydání:	1998
Předmět:	Physics Hybrid Monte Carlo Computational Mathematics Quantum Monte Carlo Monte Carlo method Dynamic Monte Carlo method Monte Carlo integration Monte Carlo method in statistical physics General Chemistry Quasi-Monte Carlo method Statistical physics Monte Carlo molecular modeling
Zdroj:	Journal of Computational Chemistry. 19:1632-1638
ISSN:	1096-987X 0192-8651
Popis:	We introduce error weighting functions into the perturbative Monte Carlo method for use with a hybrid ab initio quantum . mechanicsrmolecular mechanics QMrMM potential. The perturbative Monte Carlo approach introduced earlier provides a means to reduce the number of full SCF calculations in simulations using a QMrMM potential by evoking perturbation theory to calculate energy changes due to displacements of an MM molecule. The use of weighting functions, introduced here, allows an optimal number of MM molecule displacements to occur between the performance of the full self-consistent field calculations. This will allow the ab initio QMrMM approach to be applied to systems that require more accurate treatment of the QM andror MM regions. Q 1998 John Wiley & Sons, Inc. J Comput Chem 19: 1632)1638, 1998
Databáze:	OpenAIRE
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