Generation of OPLS-like charges from molecular electrostatic potential using restraints

Richard H. Henchman, Jonathan W. Essex

    Research output: Contribution to journalArticlepeer-review


    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.
    Original languageEnglish
    Pages (from-to)483-498
    Number of pages15
    JournalJournal of Computational Chemistry
    Issue number5
    Publication statusPublished - 15 Apr 1999


    • Charges
    • Electrostatic potential
    • OPLS
    • Parameters
    • Restraint


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