Cargando…
Equilibrium Molecular Thermodynamics from Kirkwood Sampling
[Image: see text] We present two methods for barrierless equilibrium sampling of molecular systems based on the recently proposed Kirkwood method (J. Chem. Phys.2009, 130, 134102). Kirkwood sampling employs low-order correlations among internal coordinates of a molecule for random (or non-Markovian)...
| Autores principales: | , , , |
|---|---|
| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
American Chemical
Society
2015
|
| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4500650/ https://www.ncbi.nlm.nih.gov/pubmed/25915525 http://dx.doi.org/10.1021/acs.jpcb.5b01800 |