Cargando…
Deriving Force-Field Parameters from First Principles Using a Polarizable and Higher Order Dispersion Model
[Image: see text] In this work we propose a strategy based on quantum mechanical (QM) calculations to parametrize a polarizable force field for use in molecular dynamics (MD) simulations. We investigate the use of multiple atoms-in-molecules (AIM) strategies to partition QM determined molecular elec...
| Autores principales: | , |
|---|---|
| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
American Chemical Society
2019
|
| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6581419/ https://www.ncbi.nlm.nih.gov/pubmed/30763086 http://dx.doi.org/10.1021/acs.jctc.8b01105 |