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Bayesian Calibration of Coarse-Grained Forces: Efficiently Addressing Transferability
Generating and calibrating forces that are transferable across a range of state-points remains a challenging task in coarse-grained (CG) molecular dynamics (MD). In this work, we present a coarse-graining workflow, inspired by ideas from uncertainty quantification and numerical analysis, to address...
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| Publicado no: | J Chem Phys |
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| Main Authors: | , , |
| Formato: | Artigo |
| Idioma: | Inglês |
| Publicado em: |
2016
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| Assuntos: | |
| Acesso em linha: | https://ncbi.nlm.nih.gov/pmc/articles/PMC5087108/ https://ncbi.nlm.nih.gov/pubmed/27389203 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1063/1.4945380 |
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