non-linear interpolation

[pkluijtmans]

Hi!

I am doing research into plastic crystals, where anions exhibit rotational freedom. I want to use NEB to determine the energy barrier for such rotations. But nebmake.pl only interpolates linearly and therefore cannot imitate a rotation of a molecule. I tried to create intermediate images with nebmake.pl and nebavoid.pl but I am not satisfied with the results. Is there a nice way to create images for rotation? Thanks in advance!

[graeme]

Try using the IDPP method, which is on by default if you use the nebmake.py script.

[pkluijtmans]

Thanks for your quick answer! I am going through the scrips, but nebmake.py is not there. Where can I download the script?

[graeme]

it is the vtstscripts : https://theory.cm.utexas.edu/vtsttools/scripts.html (download the entire collection)