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Determination of free energy profiles by repository based adaptive umbrella sampling: Bridging nonequilibrium and quasiequilibrium simulations
We propose a new adaptive sampling approach to determine free energy profiles with molecular dynamics simulations, which is called as “repository based adaptive umbrella sampling” (RBAUS). Its main idea is that a sampling repository is continuously updated based on the latest simulation data, and th...
Uloženo v:
| Hlavní autoři: | , |
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| Médium: | Artigo |
| Jazyk: | Inglês |
| Vydáno: |
American Institute of Physics
2008
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| Témata: | |
| On-line přístup: | https://ncbi.nlm.nih.gov/pmc/articles/PMC2671176/ https://ncbi.nlm.nih.gov/pubmed/18513009 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1063/1.2920476 |
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