UT theoretical chemistry code forum

Dear Prof. Graeme and others,

I have used only 1 image to perform the NEB calculation. Then in File "01", I use xdat2xyz.pl to generate movie.xyz. It is amazing, but it can juste generate the process between the initial configuration and the image. How can I get the movie showing the whole progress?

"nebmovie.pl" is not useful because it can only generate three configurations in my calculation.

Thank you very much.

If I understand the question, you would like to see a movie of the reaction mechanism. With only 1 intermediate image, there are only 3 configurations in the movie. Some visualizers will allow for interpolation between these images (jmol and/or vmd, I think) but we do not have a script to do this (although, it would be very easy to do, for example, modifying the modes2xyz script).