Optimization of Empirical Force Fields by Parameter Space Mapping: A Single-Step Perturbation Approach
dc.contributor.author | Stroet, M. | |
dc.contributor.author | Koziara, Kasia | |
dc.contributor.author | Malde, A. | |
dc.contributor.author | Mark, A. | |
dc.date.accessioned | 2018-12-13T09:13:56Z | |
dc.date.available | 2018-12-13T09:13:56Z | |
dc.date.created | 2018-12-12T02:46:55Z | |
dc.date.issued | 2017 | |
dc.identifier.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. | |
dc.identifier.uri | http://hdl.handle.net/20.500.11937/72616 | |
dc.identifier.doi | 10.1021/acs.jctc.7b00800 | |
dc.description.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. | |
dc.publisher | American Chemical Society | |
dc.title | Optimization of Empirical Force Fields by Parameter Space Mapping: A Single-Step Perturbation Approach | |
dc.type | Journal Article | |
dcterms.source.volume | 13 | |
dcterms.source.number | 12 | |
dcterms.source.startPage | 6201 | |
dcterms.source.endPage | 6212 | |
dcterms.source.issn | 1549-9618 | |
dcterms.source.title | Journal of Chemical Theory and Computation | |
curtin.department | School of Molecular and Life Sciences (MLS) | |
curtin.accessStatus | Fulltext not available |
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