UT theoretical chemistry code forum

Dear all,
I would like to know how to merge more than one MEP curves. I have a diffusion path which takes place along a cyclic path and I would like to create one continuous plot all the jump-heights. So I want to get the energies from nebef.dat and then use nebspline.pl to fit the data.

Regards,
PG

This is not hard to do by hand. You can combine two nebef.dat files by concatenating them. You will have to make sure that they use the same zero of energy, and that the distances are summed from the first image. Then you can use nebspline.pl to create an interpolated plot.

Another method is to put the data from the two NEB calculations into a set of directories numbed [00]-[NN] where NN is the total number of images along the band. Then you can run nebresults.pl and get a single nebef.dat and spline for the combined band.