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Novel procedure for thermal equilibration in molecular dynamics simulation
We describe a simple novel procedure for achieving thermal equilibration between a protein and a surrounding solvent during molecular dynamics (MD) simulation. The method uniquely defines the length of simulation time required to achieve thermal equilibrium over a broad range of parameters, thus rem...
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| Autores principales: | , , , , , , |
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| Formato: | Artigo |
| Lenguaje: | Inglês |
| Publicado: |
2009
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| Materias: | |
| Acceso en línea: | https://ncbi.nlm.nih.gov/pmc/articles/PMC4128190/ https://ncbi.nlm.nih.gov/pubmed/25125797 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1080/08927020802647272 |
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