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 |
| Published: |
American Chemical Society
2017
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| Online Access: | http://hdl.handle.net/20.500.11937/72616 |