TURBOMOLE Users Forum
TmoleX - Graphical User Interface => TmoleX - general topics => Topic started by: m.schmeisser on August 01, 2011, 06:06:04 PM
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Dear TmoleX users,
i was trying to visualize vibrations of my system and then save a distorted structure to start with a TS search. In the visualization window using the export button i get "unsupported file or data type", regardless of the file format i select.
what works is to save changes back to TmoleX and then export the structure, but that is annoying, because i want to try different vib modes.
is this a known bug? does the export button work?
thanks for any ideas!
Martin
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Hello,
exporting multi-xyz or similar formats is not yet possible with TmoleX. This feature will be available in the next release.
Regards,
Uwe
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Hi Uwe,
thanks for you reply. It would be sufficient just to export the distorted strucuture, no need for multi-xyz. Can this be done?
kind regards,
Martin
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Hello,
yes, this is possible. Distort the molecule in the vibrational mode viewer. Next click on the large green 'Save changes and close' button (at the bottom right) and you will be back in TmoleX with the new coordinates. Then just use 'File -> Save/Export coordinates', choose the file type and save.
To use this distorted structure I would recommend to generate a new empty job and read in the coordinates from disk.
Regards,
Uwe
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Hi again.
Ok, thats what i already did. I just wondered if there is an easier way to do this. But i'll stick to that for the moment.
Thank you for your help!
Martin