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Relaxation Estimation of RMSD in Molecular Dynamics Immunosimulations
Molecular dynamics simulations have to be sufficiently long to draw reliable conclusions. However, no method exists to prove that a simulation has converged. We suggest the method of “lagged RMSD-analysis” as a tool to judge if an MD simulation has not yet run long enough. The analysis is based on R...
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| Autors principals: | , , , |
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| Format: | Artigo |
| Idioma: | Inglês |
| Publicat: |
Hindawi Publishing Corporation
2012
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| Matèries: | |
| Accés en línia: | https://ncbi.nlm.nih.gov/pmc/articles/PMC3457668/ https://ncbi.nlm.nih.gov/pubmed/23019425 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1155/2012/173521 |
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