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Thermostat artifacts in replica exchange molecular dynamics simulations
We explore the effects of thermostats in replica exchange molecular dynamics (REMD) simulations. For thermostats that do not produce a canonical ensemble, REMD simulations are found to distort the configuration-space distributions. For bulk water, we find small deviations of the average potential en...
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| Auteurs principaux: | , , |
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| Format: | Artigo |
| Langue: | Inglês |
| Publié: |
2009
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| Sujets: | |
| Accès en ligne: | https://ncbi.nlm.nih.gov/pmc/articles/PMC2699284/ https://ncbi.nlm.nih.gov/pubmed/20046980 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/ct800557h |
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