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Benjamin Ashwell

Saving/Exporting Data from QC-Lab to my computer?

Is there a way to save/export the data from the virtual machine (or whatever it is) on the nanoHUB servers to my computer? Specifically, I want to get the coordinates for my optimized geometry out and into software on my computer without having to copy them out manually. Is there a way to do this? Thanks!

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    Baudilio Tejerina

    Hi Ben.

    When the the programs finds a minimum energy structure (i.e., the geometry has been successfully optimized), a picture of that structure is shown on the GUI. On the upper, right-hand side of the GUI’s window, just to the right of the “Result: Molecular Geometry” menu, you can see an little icon with a green arrow pointing down. If you click on it, a pop-up window will come out in which you can choose to download either a picture the molecule or a PDB file. I guess you need the latter. It’ll allow you to download to your local machine the coordinates (Cartesian) of the atoms of the molecule in PDB format.

    An alternative to this, you can download the logfile and edit it in your local machine. Search for the step that contains the optimum geometry and then extract (e.g: copy/paste) the Cartesian coordinates to another file.



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