Cargando…
Exploring Valleys without Climbing Every Peak: More Efficient and Forgiving Metabasin Metadynamics via Robust On-the-Fly Bias Domain Restriction
[Image: see text] Metadynamics is an enhanced sampling method designed to flatten free energy surfaces uniformly. However, the highest-energy regions are often irrelevant to study and dangerous to explore because systems often change irreversibly in unforeseen ways in response to driving forces in t...
| Autores principales: | , , , |
|---|---|
| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
American
Chemical Society
2015
|
| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4675329/ https://www.ncbi.nlm.nih.gov/pubmed/26587809 http://dx.doi.org/10.1021/acs.jctc.5b00907 |