✦ LIBER ✦
On-the-path random walk sampling for efficient optimization of minimum free-energy path
✍ Scribed by Mengen Chen; Wei Yang
- Publisher
- John Wiley and Sons
- Year
- 2009
- Tongue
- English
- Weight
- 236 KB
- Volume
- 30
- Category
- Article
- ISSN
- 0192-8651
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✦ Synopsis
Abstract
A sampling method is proposed for the efficient acquisition of minimum free‐energy path (MFEP). Here, the MFEP optimization is realized based on the sampling via single on‐the‐path random walk simulation. The present strategy naturally ensures the on‐the‐path structural continuity so that the MFEP optimization can be simplified and its efficiency can be improved as well. © 2009 Wiley Periodicals, Inc. J Comput Chem 2009