A slow feature analysis approach for the optimization of collective variables.
J Chem Phys
; 160(9)2024 Mar 07.
Article
in En
| MEDLINE
| ID: mdl-38426510
ABSTRACT
Molecular dynamics simulations have become increasingly important in understanding the microscopic mechanisms of various molecular systems. However, the high energy barriers in complicated molecules often make it difficult to observe events of interest within a reasonable timescale. To address this issue, researchers have developed a variety of enhanced sampling methods to explore configuration space by adding bias potentials along the slowly changing collective variables (CVs). In this study, we have developed a new tool that combines slow feature analysis and biasing-enhanced sampling methods to identify effective CVs and enhance the sampling efficiency of configuration space. We have demonstrated the effectiveness of this tool through three general examples.
Full text:
1
Collection:
01-internacional
Database:
MEDLINE
Language:
En
Journal:
J Chem Phys
Year:
2024
Type:
Article