Dear Robert and Angel,
your informations are really very interessting. The two commands to calculate and show the MEP ist really easy. But I still have a problem to get the mol2-file.
I usually use Avogadro for drawing and then I can save it in different formats. I can even calculate in Avogardo a MEP-map but it doesn't look nice. After saving it as mol2-file and opening it in Jmol I can use the scripting command
- isosurface vdw map mep
to shop the saved MEP informations. But they looks different from the one, I get calculated inside Jmol with
- calculate partialcharge
The colour range differs, e.g. no red and blue areas but only a shine of red and blue. This is even shown by the output of the console.
I tried to calculate the MEP and save the file as a mol2-file but it was not successful. When I try to reopen it in Jmol I can't see the molecule anymore. Even when I saved the file at Avogadro as a mol2 file, opened in Jmol, calculated it in Jmol and saved the file again, I was not successful to use the MEP information.
So, is there a chance to save the MEP informations calculated in Jmol in a mol2 file format? What is my error?
Thanks, Birgit
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