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    Optimization of Empirical Force Fields by Parameter Space Mapping: A Single-Step Perturbation Approach

    Access Status
    Fulltext not available
    Authors
    Stroet, M.
    Koziara, Kasia
    Malde, A.
    Mark, A.
    Date
    2017
    Type
    Journal Article
    
    Metadata
    Show full item record
    Citation
    Stroet, M. and Koziara, K. and Malde, A. and Mark, A. 2017. Optimization of Empirical Force Fields by Parameter Space Mapping: A Single-Step Perturbation Approach. Journal of Chemical Theory and Computation. 13 (12): pp. 6201-6212.
    Source Title
    Journal of Chemical Theory and Computation
    DOI
    10.1021/acs.jctc.7b00800
    ISSN
    1549-9618
    School
    School of Molecular and Life Sciences (MLS)
    URI
    http://hdl.handle.net/20.500.11937/72616
    Collection
    • Curtin Research Publications
    Abstract

    © 2017 American Chemical Society. A general method for parametrizing atomic interaction functions is presented. The method is based on an analysis of surfaces corresponding to the difference between calculated and target data as a function of alternative combinations of parameters (parameter space mapping). The consideration of surfaces in parameter space as opposed to local values or gradients leads to a better understanding of the relationships between the parameters being optimized and a given set of target data. This in turn enables for a range of target data from multiple molecules to be combined in a robust manner and for the optimal region of parameter space to be trivially identified. The effectiveness of the approach is illustrated by using the method to refine the chlorine 6-12 Lennard-Jones parameters against experimental solvation free enthalpies in water and hexane as well as the density and heat of vaporization of the liquid at atmospheric pressure for a set of 10 aromatic-chloro compounds simultaneously. Single-step perturbation is used to efficiently calculate solvation free enthalpies for a wide range of parameter combinations. The capacity of this approach to parametrize accurate and transferrable force fields is discussed.

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