Tinker-HP: a massively parallel molecular dynamics package for multiscale simulations of large complex systems with advanced point dipole polarizable force fields

We present Tinker-HP, a massively MPI parallel package dedicated to classical molecular dynamics (MD) and to multiscale simulations, using advanced polarizable force fields (PFF) encompassing distributed multipoles electrostatics. Tinker-HP is an evolution of the popular Tinker package code that con...

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Publicat a:Chem Sci
Autors principals: Lagardère, Louis, Jolly, Luc-Henri, Lipparini, Filippo, Aviat, Félix, Stamm, Benjamin, Jing, Zhifeng F., Harger, Matthew, Torabifard, Hedieh, Cisneros, G. Andrés, Schnieders, Michael J., Gresh, Nohad, Maday, Yvon, Ren, Pengyu Y., Ponder, Jay W., Piquemal, Jean-Philip
Format: Artigo
Idioma:Inglês
Publicat: Royal Society of Chemistry 2017
Matèries:
Chemistry
Accés en línia:https://ncbi.nlm.nih.gov/pmc/articles/PMC5909332/
https://ncbi.nlm.nih.gov/pubmed/29732110
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1039/c7sc04531j
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