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TIGER2 with solvent energy averaging (TIGER2A): An accelerated sampling method for large molecular systems with explicit representation of solvent
The recently developed “temperature intervals with global exchange of replicas” (TIGER2) accelerated sampling method is found to have inaccuracies when applied to systems with explicit solvation. This inaccuracy is due to the energy fluctuations of the solvent, which cause the sampling method to be...
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| Publicado no: | J Chem Phys |
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| Main Authors: | , , , |
| Formato: | Artigo |
| Idioma: | Inglês |
| Publicado em: |
AIP Publishing LLC
2015
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| Assuntos: | |
| Acesso em linha: | https://ncbi.nlm.nih.gov/pmc/articles/PMC4600079/ https://ncbi.nlm.nih.gov/pubmed/26472361 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1063/1.4932341 |
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