Interfacing the Core-Shell or the Drude Polarizable Force Field With Car–Parrinello Molecular Dynamics for QM/MM Simulations

We report a quantum mechanics/polarizable–molecular mechanics (QM/p–MM) potential based molecular dynamics (MD) technique where the core–shell (or the Drude) type polarizable MM force field is interfaced with the plane-wave density functional theory based QM force field which allows Car–Parrinello M...

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Detalles Bibliográficos
Autores principales: Sahoo, Sudhir K., Nair, Nisanth N.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Frontiers Media S.A. 2018
Materias:
Chemistry
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6048201/
https://www.ncbi.nlm.nih.gov/pubmed/30042939
http://dx.doi.org/10.3389/fchem.2018.00275

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6048201/
https://www.ncbi.nlm.nih.gov/pubmed/30042939
http://dx.doi.org/10.3389/fchem.2018.00275

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