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A generalized linear response framework for expanded ensemble and replica exchange simulations
Expanded ensemble simulation is a powerful technique for enhancing sampling over a range of thermodynamic parameters. However, although the premise is relatively simple, running successful simulations in practice still presents something of an ad hoc challenge. Three main difficulties exist: (1) the...
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| Publicado no: | J Chem Phys |
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| Main Authors: | , , |
| Formato: | Artigo |
| Idioma: | Inglês |
| Publicado em: |
AIP Publishing LLC
2018
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| Assuntos: | |
| Acesso em linha: | https://ncbi.nlm.nih.gov/pmc/articles/PMC5984729/ https://ncbi.nlm.nih.gov/pubmed/30134700 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1063/1.5027494 |
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