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A protocol for preparing explicitly solvated systems for stable molecular dynamics simulations

Before beginning the production phase of molecular dynamics simulations, i.e., the phase that produces the data to be analyzed, it is often necessary to first perform a series of one or more preparatory minimizations and/or molecular dynamics simulations in order to ensure that subsequent production...

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Publicat a:J Chem Phys
Autors principals: Roe, Daniel R., Brooks, Bernard R.
Format: Artigo
Idioma:Inglês
Publicat: AIP Publishing LLC 2020
Matèries:
Accés en línia:https://ncbi.nlm.nih.gov/pmc/articles/PMC7413747/
https://ncbi.nlm.nih.gov/pubmed/32770927
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1063/5.0013849
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