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Optimizing efficiency of perturbative Monte Carlo method
Author(s) -
Evans Tom J.,
Truong Thanh N.
Publication year - 1998
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/(sici)1096-987x(19981115)19:14<1632::aid-jcc9>3.0.co;2-k
Subject(s) - monte carlo method , ab initio , statistical physics , free energy perturbation , weighting , quantum monte carlo , perturbation theory (quantum mechanics) , perturbation (astronomy) , ab initio quantum chemistry methods , monte carlo molecular modeling , hybrid monte carlo , physics , computational chemistry , molecule , quantum mechanics , mathematics , chemistry , markov chain monte carlo , statistics , acoustics
We introduce error weighting functions into the perturbative Monte Carlo method for use with a hybrid ab initio quantum mechanics/molecular mechanics (QM/MM) potential. The perturbative Monte Carlo approach introduced earlier provides a means to reduce the number of full SCF calculations in simulations using a QM/MM 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 QM/MM approach to be applied to systems that require more accurate treatment of the QM and/or MM regions. © 1998 John Wiley & Sons, Inc. J Comput Chem 19: 1632–1638, 1998