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dc.contributor.authorStroet, M.
dc.contributor.authorKoziara, Kasia
dc.contributor.authorMalde, A.
dc.contributor.authorMark, A.
dc.identifier.citationStroet, 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.

© 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.

dc.publisherAmerican Chemical Society
dc.titleOptimization of Empirical Force Fields by Parameter Space Mapping: A Single-Step Perturbation Approach
dc.typeJournal Article
dcterms.source.titleJournal of Chemical Theory and Computation
curtin.departmentSchool of Molecular and Life Sciences (MLS)
curtin.accessStatusFulltext not available

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