Optimization of Empirical Force Fields by Parameter Space Mapping: A Single-Step Perturbation Approach
© 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 m...
| Main Authors: | , , , |
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| Format: | Journal Article |
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American Chemical Society
2017
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| Online Access: | http://hdl.handle.net/20.500.11937/72616 |
| _version_ | 1848762797721124864 |
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| author | Stroet, M. Koziara, Kasia Malde, A. Mark, A. |
| author_facet | Stroet, M. Koziara, Kasia Malde, A. Mark, A. |
| author_sort | Stroet, M. |
| building | Curtin Institutional Repository |
| collection | Online Access |
| description | © 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. |
| first_indexed | 2025-11-14T10:53:17Z |
| format | Journal Article |
| id | curtin-20.500.11937-72616 |
| institution | Curtin University Malaysia |
| institution_category | Local University |
| last_indexed | 2025-11-14T10:53:17Z |
| publishDate | 2017 |
| publisher | American Chemical Society |
| recordtype | eprints |
| repository_type | Digital Repository |
| spelling | curtin-20.500.11937-726162018-12-13T09:34:51Z Optimization of Empirical Force Fields by Parameter Space Mapping: A Single-Step Perturbation Approach Stroet, M. Koziara, Kasia Malde, A. Mark, A. © 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. 2017 Journal Article http://hdl.handle.net/20.500.11937/72616 10.1021/acs.jctc.7b00800 American Chemical Society restricted |
| spellingShingle | Stroet, M. Koziara, Kasia Malde, A. Mark, A. Optimization of Empirical Force Fields by Parameter Space Mapping: A Single-Step Perturbation Approach |
| title | Optimization of Empirical Force Fields by Parameter Space Mapping: A Single-Step Perturbation Approach |
| title_full | Optimization of Empirical Force Fields by Parameter Space Mapping: A Single-Step Perturbation Approach |
| title_fullStr | Optimization of Empirical Force Fields by Parameter Space Mapping: A Single-Step Perturbation Approach |
| title_full_unstemmed | Optimization of Empirical Force Fields by Parameter Space Mapping: A Single-Step Perturbation Approach |
| title_short | Optimization of Empirical Force Fields by Parameter Space Mapping: A Single-Step Perturbation Approach |
| title_sort | optimization of empirical force fields by parameter space mapping: a single-step perturbation approach |
| url | http://hdl.handle.net/20.500.11937/72616 |