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Robustness in the fitting of Molecular Mechanics parameters
Automated methods for force field parametrization have attracted renewed interest of the community, but the robustness issues associated with the often ill-conditioned nature of parameter optimization have been vastly underappreciated in the recent literature. For this reason, the present paper offe...
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| 發表在: | J Comput Chem |
|---|---|
| Main Authors: | , , |
| 格式: | Artigo |
| 語言: | Inglês |
| 出版: |
2015
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| 主題: | |
| 在線閱讀: | https://ncbi.nlm.nih.gov/pmc/articles/PMC4412823/ https://ncbi.nlm.nih.gov/pubmed/25826578 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1002/jcc.23897 |
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