A transferable double exponential potential for condensed phase simulations of small molecules

The Lennard–Jones potential is the most widely-used function for the description of non-bonded interactions in transferable force fields for the condensed phase. This is not because it has an optimal functional form, but rather it is a legacy resulting from when computational expense was a major con...

Descripción completa

Detalles Bibliográficos
Autores principales: Horton, Joshua T., Boothroyd, Simon, Behara, Pavan Kumar, Mobley, David L., Cole, Daniel J.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: RSC 2023
Materias:
Chemistry
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10408570/
https://www.ncbi.nlm.nih.gov/pubmed/38013814
http://dx.doi.org/10.1039/d3dd00070b

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10408570/
https://www.ncbi.nlm.nih.gov/pubmed/38013814
http://dx.doi.org/10.1039/d3dd00070b

Ejemplares similares