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Derivation of coarse-grained potentials via multistate iterative Boltzmann inversion
In this work, an extension is proposed to the standard iterative Boltzmann inversion (IBI) method used to derive coarse-grained potentials. It is shown that the inclusion of target data from multiple states yields a less state-dependent potential, and is thus better suited to simulate systems over a...
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| Hlavní autoři: | , , |
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| Médium: | Artigo |
| Jazyk: | Inglês |
| Vydáno: |
American Institute of Physics
2014
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| Témata: | |
| On-line přístup: | https://ncbi.nlm.nih.gov/pmc/articles/PMC4187284/ https://ncbi.nlm.nih.gov/pubmed/24929371 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1063/1.4880555 |
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