Efficient newton-raphson/singular value decomposition-based optimization scheme with dynamically updated critical condition number for rapid convergence of weighted histogram analysis method equations
© 2019 Wiley Periodicals, Inc.
| Veröffentlicht in: | Journal of computational chemistry. - 1984. - 41(2020), 3 vom: 30. Jan., Seite 240-246 |
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| Format: | Online-Aufsatz |
| Sprache: | English |
| Veröffentlicht: |
2020
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| Zugriff auf das übergeordnete Werk: | Journal of computational chemistry |
| Schlagworte: | Journal Article n-alkane dithiols critical condition number force field parameterization optimization success rate potential of mean force |
| Zusammenfassung: | © 2019 Wiley Periodicals, Inc. Selection of the successful optimization strategy is an essential part of solving numerous practical problems yet often is a nontrivial task, especially when a function to be optimized is multidimensional and involves statistical data. Here we propose a robust optimization scheme, referred to as NR/SVD-Cdyn, which is based on a combination of the Newton-Raphson (NR) method along with singular value decomposition (SVD), and demonstrate its performance by numerically solving a system of the weighted histogram analysis method equations. Our results show significant improvement over the direct iteration and conventional NR optimization methods. The proposed scheme is universal and could be used for solving various optimization problems in the field of computational chemistry such as parameter fitting for the methods of molecular mechanics and semiempirical quantum-mechanical methods. © 2019 Wiley Periodicals, Inc |
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| Beschreibung: | Date Revised 04.03.2020 published: Print-Electronic Citation Status PubMed-not-MEDLINE |
| ISSN: | 1096-987X |
| DOI: | 10.1002/jcc.26094 |