Predicting reaction coordinates in energy landscapes with diffusion anisotropy.
J Chem Phys
; 147(15): 152701, 2017 Oct 21.
Article
en En
| MEDLINE
| ID: mdl-29055314
ABSTRACT
We consider a range of model potentials with metastable states undergoing molecular dynamics coupled to a thermal bath in the high friction regime and consider how the optimal reaction coordinate depends on the diffusion anisotropy. For this we use our recently proposed method "spectral gap optimization of order parameters (SGOOP)" [P. Tiwary and B. J. Berne, Proc. Natl. Acad. Sci. U. S. A. 113, 2839 (2016)]. We show how available information about dynamical observables in addition to static information can be incorporated into SGOOP, which can then be used to accurately determine the "best" reaction coordinate for arbitrary anisotropies. We compare our results with transmission coefficient calculations and published benchmarks wherever applicable or available, respectively.
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1
Colección:
01-internacional
Banco de datos:
MEDLINE
Tipo de estudio:
Prognostic_studies
/
Risk_factors_studies
Idioma:
En
Revista:
J Chem Phys
Año:
2017
Tipo del documento:
Article
País de afiliación:
Estados Unidos