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OK. Thanks so much.
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
Hello,
Is it possible to obtain a density difference using the DX data generated with the volmap plugin in VMD?
I tried to find this in te Multiwfn user guide, but I could not. The user guide seems to support DX format, but I did not find any examples that could provide a way to manipulate the data.
I appreciate any hints on how to do this with Multwfn.
Thanks so much.
Kind regards,
Angelo
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