Abstract
An improved and simplified version of the string method in collective variables for computing minimum free energy paths is proposed. The string is discretized into a finite number of images and in the new method these images are evolved concurrently with replicas of the original system while keeping their inter-distances equal via reparametrization. There is no need to compute the mean force by time-averaging, nor to project the force perpendicularly to the string. In this Letter, the algorithmic aspects of the on-the-fly string method are presented in detail and the method is tested on the solvated alanine dipeptide molecule.
| Original language | English (US) |
|---|---|
| Pages (from-to) | 182-190 |
| Number of pages | 9 |
| Journal | Chemical Physics Letters |
| Volume | 446 |
| Issue number | 1-3 |
| DOIs | |
| State | Published - Sep 26 2007 |
ASJC Scopus subject areas
- Physics and Astronomy(all)
- Physical and Theoretical Chemistry
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Cite this
Maragliano, L., & Vanden-Eijnden, E. (2007). On-the-fly string method for minimum free energy paths calculation. Chemical Physics Letters, 446(1-3), 182-190. https://doi.org/10.1016/j.cplett.2007.08.017