Nudged Elastic Band calculation for GE
- 2-dimensional example -
25.03.2010
Toy surface is the modified by factor 0.03 NFK, see Hirsch/Quapp: Chem Phys
Lett 395 (2004) 150-156, and Quapp/Bofill: J Computat Chem 2010 (submitted)
The Fortran program is NebGEeuNFK03.f. Translate it by g77, and execute
it: that is all.
The initial chain is the straight dotted line above in the Figure.
The NEB uses an Euler integrator, a very small steplenth, and the animation
steps are 50 iterations, correspondingly, from one step to the next.
The final curve is at 800 NEB iterations.
It meanders around the Gradient Extremal (GE) which is the bold line.
Note: also the steepest descent from saddle point (the next dotted curve)
is available, if one interchanges the direction of the initial chain!
Download the program
NEB by W.Quapp, E-Mail: quapp@uni-leipzig.de
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