Paths to which the nudged elastic band converges
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 pat...
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Published in | Journal of computational chemistry Vol. 32; no. 8; pp. 1769 - 1771 |
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Main Authors | , |
Format | Journal Article |
Language | English |
Published |
Hoboken
Wiley Subscription Services, Inc., A Wiley Company
01.06.2011
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Subjects | |
Online Access | Get full text |
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Summary: | 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. |
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Bibliography: | National Science Foundation - No. CHE-0645497 ArticleID:JCC21748 istex:EE10F6A8B34BC5AF11ED41370921AA6DAF6DE09C Texas Advanced Computing Center ark:/67375/WNG-GMBLW4SF-F SourceType-Other Sources-1 content type line 63 ObjectType-Correspondence-1 ObjectType-Commentary-2 |
ISSN: | 0192-8651 1096-987X |
DOI: | 10.1002/jcc.21748 |