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Implementations of Nosé–Hoover and Nosé–Poincaré thermostats in mesoscopic dynamic simulations with the united-residue model of a polypeptide chain
Molecular dynamics (MD) simulations generate a canonical ensemble only when integration of the equations of motion is coupled to a thermostat. Three extended phase space thermostats, one version of Nosé–Hoover and two versions of Nosé–Poincaré, are compared with each other and with the Berendsen the...
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| Main Authors: | , , , |
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| Formato: | Artigo |
| Idioma: | Inglês |
| Publicado em: |
American Institute of Physics
2008
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| Assuntos: | |
| Acesso em linha: | https://ncbi.nlm.nih.gov/pmc/articles/PMC2577381/ https://ncbi.nlm.nih.gov/pubmed/18601387 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1063/1.2943146 |
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