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Optimization of the Lennard‐Jones parameters for a combined ab initio quantum mechanical and molecular mechanical potential using the 3‐21G basis set
Author(s) -
Freindorf Marek,
Gao Jiali
Publication year - 1996
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(199603)17:4<386::aid-jcc1>3.0.co;2-q
Subject(s) - ab initio , basis set , quantum , opls , computational chemistry , molecular dynamics , ab initio quantum chemistry methods , chemistry , statistical physics , thermodynamics , molecule , physics , water model , quantum mechanics , density functional theory
A combined ab initio quantum mechanical and molecular mechanical (AI‐QM/MM) potential for use in molecular modeling and simulation has been described. In this article, we summarize a procedure for deriving the empirical parameters embedded in a combined QM/MM model and suggest a set of Lennard‐Jones parameters for the combined ab initio 3‐21G and MM OPLS‐TIP3P (AI‐3/MM) potential. Interaction energies and geometrical parameters predicted with the AI‐3/MM model for over 80 hydrogen‐bonded complexes of organic compounds with water were found to be in good accord with ab initio 6‐31G( d ) results. We anticipate that the AI‐3/MM potential should be reasonable for use in condensed phase simulations. © 1996 by John Wiley & Sons, Inc.