Towards scalable and accurate molecular dynamics using the SIBFA polarizable force field

Autor:	Jean-Philip Piquemal, Sehr Naseem-Khan, Félix Aviat, Louis Lagardère, Lea El-Khoury, Nohad Gresh
Rok vydání:	2017
Předmět:	Physics Molecular dynamics Polarizability Computational chemistry Chemical physics Physics::Atomic and Molecular Clusters Ab initio Physics::Atomic Physics Physics::Chemical Physics Force field (chemistry)
Zdroj:	AIP Conference Proceedings.
ISSN:	0094-243X
Popis:	We present a short overview of the recent developments and applications of the SIBFA (Sum of Interactions Between Fragments Ab initio computed) polarizable force field.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_________::aa420837c0dd093380bd207369483eeb https://doi.org/10.1063/1.5012297 Zobrazit plný text záznamu