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Truncated Conjugate Gradient: An Optimal Strategy for the Analytical Evaluation of the Many-Body Polarization Energy and Forces in Molecular Simulations
[Image: see text] We introduce a new class of methods, denoted as Truncated Conjugate Gradient(TCG), to solve the many-body polarization energy and its associated forces in molecular simulations (i.e. molecular dynamics (MD) and Monte Carlo). The method consists in a fixed number of Conjugate Gradie...
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| Gepubliceerd in: | J Chem Theory Comput |
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| Hoofdauteurs: | , , , , , , , |
| Formaat: | Artigo |
| Taal: | Inglês |
| Gepubliceerd in: |
American
Chemical Society
2016
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| Online toegang: | https://ncbi.nlm.nih.gov/pmc/articles/PMC5228058/ https://ncbi.nlm.nih.gov/pubmed/28068773 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/acs.jctc.6b00981 |
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