Lataa...
Reactive molecular dynamics models from ab initio molecular dynamics data using relative entropy minimization
We present two new multiscale molecular dynamics (MS-RMD) models for the hydrated excess proton in water developed directly from ab initio molecular dynamics (AIMD) simulation data of the same system. The potential of mean force along the proton transfer reaction coordinate and radial distribution f...
Tallennettuna:
| Julkaisussa: | Chem Phys Lett |
|---|---|
| Päätekijät: | , , |
| Aineistotyyppi: | Artigo |
| Kieli: | Inglês |
| Julkaistu: |
2017
|
| Aiheet: | |
| Linkit: | https://ncbi.nlm.nih.gov/pmc/articles/PMC5568817/ https://ncbi.nlm.nih.gov/pubmed/28845049 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1016/j.cplett.2017.04.064 |
| Tagit: |
Lisää tagi
Ei tageja, Lisää ensimmäinen tagi!
|