Multiwfn forum

rossi

Member

Registered: 2023-01-27

Posts: 3

Gaussian ADMP/BOND: get xyz coords from trajectory

Good Morning.

I am hoping that your expertise with Gaussian and ADMP/BOND can help me to obtain a set of xyz coordinates of the trajectory so that I can display and make a movie of the trajectory of a corresponding reaction.

GView provides graphs of many properties quite nicely.  One can also perform an animation of the trajectory quite easily.

But, I would like to have the coordinates of the trajectory separately for visualization.  I tried several options.  For example, using cclib library command, one can extract coordinates, but they are usually only one set of coordinates corresponding to optimized values.  I also tried some python scripts to no avail.  I thought there might be some trick (similar to the one for saving data for individual plots of data) that one could use within GView, but I couldn't see it!

I know and understand that you are the master of this.  Would it be possible for you to provide help on how to save the coordinates from an ASMP/BOND trajectory?

Thanks so much for your help with this.

Kind regards,

Angelo

sobereva

Tian Lu (Multiwfn developer)

From: Beijing

Registered: 2017-09-11

Posts: 1,830

Website

Re: Gaussian ADMP/BOND: get xyz coords from trajectory

This problem is irrelevant to wavefunction analysis, so I moved this topic to quantum chemistry board.

Its BOMD rather than BOND.

You can use my code http://sobereva.com/126 to convert ADMP/BOMD output file of Gaussian to .xyz trajectory file.

rossi

Member

Registered: 2023-01-27

Posts: 3

Re: Gaussian ADMP/BOND: get xyz coords from trajectory

OK.  Thanks so much.