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Letter to the Editor
Paths to which the nudged elastic band converges
Article first published online: 15 FEB 2011
DOI: 10.1002/jcc.21748
Copyright © 2011 Wiley Periodicals, Inc.
Additional Information
How to Cite
Sheppard, D. and Henkelman, G. (2011), Paths to which the nudged elastic band converges. J. Comput. Chem., 32: 1769–1771. doi: 10.1002/jcc.21748
Publication History
- Issue published online: 7 APR 2011
- Article first published online: 15 FEB 2011
- Manuscript Accepted: 11 DEC 2010
- Manuscript Revised: 29 NOV 2010
- Manuscript Received: 21 OCT 2010
Funded by
- National Science Foundation. Grant Number: CHE-0645497
- Texas Advanced Computing Center
Keywords:
- nudged elastic band;
- steepest descent paths;
- gradient extremal path;
- minimum energy path;
- saddle points
Abstract
A recent letter to the editor (Quapp and Bofill, J Comput Chem 2010, 31, 2526) claims that the nudged elastic band (NEB) method can converge toward gradient extremal paths and not to steepest descent paths, as has been assumed. Here, we show that the NEB does in fact converge to steepest descent paths and that the observed tendency for the NEB to approach gradient extremal paths was a consequence of implementation errors. We also note that while the NEB finds steepest descent paths, these are not necessarily minimum energy paths in the sense of being a set of points which are minima in the potential energy surface perpendicular to the path. An example is given where segments of steepest descent paths follow potential energy ridges. © 2011 Wiley Periodicals, Inc. J Comput Chem , 2011.