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Generation of OPLS‐like charges from molecular electrostatic potential using restraints
Author(s) -
Henchman Richard H.,
Essex Jonathan W.
Publication year - 1999
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(19990415)20:5<483::aid-jcc2>3.0.co;2-4
Subject(s) - opls , force field (fiction) , electrostatics , chemistry , static electricity , atomic charge , molecule , computational chemistry , chemical physics , molecular dynamics , physics , quantum mechanics , water model , organic chemistry
A new method for generating atom‐centered charges for use in condensed phase computer simulations is presented, which is based on a restrained electrostatic potential (RESP) procedure. Charges are calculated from a least‐squares fit to the quantum mechanical electrostatic potential with a restraint applied to reduce their magnitude. The restraint developed here offers advantages over that used in RESP. The magnitude of the restraint is optimized to yield charges as close to the equivalent OPLS values as possible while still reproducing the molecule's electrostatic potential. A cross‐validation analysis is used to show that the restraint is insensitive to the selection of OPLS molecules from which it is derived. Thus, with this method, OPLS‐like charges may be produced from the electrostatic potential for atom types not in the OPLS force field. In addition, the restraint is shown to reduce the conformational dependence of the charges. ©1999 John Wiley & Sons, Inc. J Comput Chem 20: 483–498, 1999