An optimized intermolecular force field for hydrogen-bonded organic molecular crystals using atomic multipole electrostatics

We present a re-parameterization of a popular intermolecular force field for describing intermolecular interactions in the organic solid state. Specifically we optimize the performance of the exp-6 force field when used in conjunction with atomic multipole electrostatics. We also parameterize force...

Descripción completa

Detalles Bibliográficos
Autores principales: Pyzer-Knapp, Edward O., Thompson, Hugh P. G., Day, Graeme M.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: International Union of Crystallography 2016
Materias:
Crystal Structure Prediction
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4971546/
https://www.ncbi.nlm.nih.gov/pubmed/27484370
http://dx.doi.org/10.1107/S2052520616007708

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4971546/
https://www.ncbi.nlm.nih.gov/pubmed/27484370
http://dx.doi.org/10.1107/S2052520616007708

Ejemplares similares