<![CDATA[Multiwfn forum / Gaussian ADMP/BOND: get xyz coords from trajectory]]> - //www.umsyar.com/wfnbbs/viewtopic.php?id=917 Wed, 20 Dec 2023 15:33:21 +0000 FluxBB <![CDATA[Re: Gaussian ADMP/BOND: get xyz coords from trajectory]]> //www.umsyar.com/wfnbbs/viewtopic.php?pid=3520#p3520 OK.  Thanks so much.

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Wed, 20 Dec 2023 15:33:21 +0000 //www.umsyar.com/wfnbbs/viewtopic.php?pid=3520#p3520
<![CDATA[Re: Gaussian ADMP/BOND: get xyz coords from trajectory]]> //www.umsyar.com/wfnbbs/viewtopic.php?pid=3512#p3512 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 //www.umsyar.com/126 to convert ADMP/BOMD output file of Gaussian to .xyz trajectory file.

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Wed, 20 Dec 2023 05:02:44 +0000 //www.umsyar.com/wfnbbs/viewtopic.php?pid=3512#p3512
<![CDATA[Gaussian ADMP/BOND: get xyz coords from trajectory]]> //www.umsyar.com/wfnbbs/viewtopic.php?pid=3508#p3508 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

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Tue, 19 Dec 2023 12:48:29 +0000 //www.umsyar.com/wfnbbs/viewtopic.php?pid=3508#p3508