Caricamento...
Internal force corrections with machine learning for quantum mechanics/molecular mechanics simulations
Ab initio quantum mechanics/molecular mechanics (QM/MM) molecular dynamics simulation is a useful tool to calculate thermodynamic properties such as potential of mean force for chemical reactions but intensely time consuming. In this paper, we developed a new method using the internal force correcti...
Salvato in:
| Pubblicato in: | J Chem Phys |
|---|---|
| Autori principali: | , , |
| Natura: | Artigo |
| Lingua: | Inglês |
| Pubblicazione: |
AIP Publishing LLC
2017
|
| Soggetti: | |
| Accesso online: | https://ncbi.nlm.nih.gov/pmc/articles/PMC6910592/ https://ncbi.nlm.nih.gov/pubmed/29096448 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1063/1.5006882 |
| Tags: |
Aggiungi Tag
Nessun Tag, puoi essere il primo ad aggiungerne! !
|