J Comput Chem. 2011 Jun;32(8):1769-71; author reply 1772-3. doi: 10.1002/jcc.21748. Epub 2011 Feb 15.
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.
最近的一封给编辑的信（Quapp 和 Bofill，J Comput Chem 2010，31，2526）声称，受 nudged 弹性带（NEB）方法可以收敛到梯度极值路径，而不是像假设的那样收敛到最陡下降路径。在这里，我们表明，NEB 实际上确实收敛到最陡下降路径，而观察到的 NEB 趋于梯度极值路径的趋势是实现错误的结果。我们还注意到，尽管 NEB 找到了最陡下降路径，但这些路径在势能面垂直于路径的点的最小值的意义上不一定是最低能量路径。给出了一个例子，其中最陡下降路径的段跟随势能脊。
