Dear,
I'm trying to create an input file of an organic molecule for Quantum Espresso using its CIF file. However, in CCDC and GDIS (software that I use to convert CIF for QE input), it does not show the hydrogen atoms. Is there a free software that I could use to include these H atoms in the correct position to generate the QE input?
I've tried Avogadro, but it shows some errors.
Thanks for your help
Dear José Xavier Lima Neto ,
I personnaly use Mercury (free) to add hydrogens. For the moment I didn't have any problems with placing my hydrogens even if it doesnt prevent me from checking before doing subsequent calculations !
Hope this could help you !
for modification, the CIF doesn't need special software. The CIF files are just text files, so, you can open them with any text file editor such that nano, vi, emacs, notepad, even Microsoft Word.
Dear Corentin Lefebvre
Thank you for your answer!
I've tried the Mercury. However, when I used the "edit structure" tool, it showed me the error that my license does not allow me to edit structures. Is there another way to include the H atoms besides the "edit structure" tool?
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