Cargando…
DL_FFLUX: A Parallel, Quantum Chemical Topology Force Field
[Image: see text] DL_FFLUX is a force field based on quantum chemical topology that can perform molecular dynamics for flexible molecules endowed with polarizable atomic multipole moments (up to hexadecapole). Using the machine learning method kriging (aka Gaussian process regression), DL_FFLUX has...
| Autores principales: | , , |
|---|---|
| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
American Chemical Society
2021
|
| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8582247/ https://www.ncbi.nlm.nih.gov/pubmed/34617748 http://dx.doi.org/10.1021/acs.jctc.1c00595 |