Dear Tarek
A very elegant way to get molecular coordinates is via SMILES (symbolic
molecular specs) and OpenBabel.
SMILES:
https://en.wikipedia.org/wiki/Simplified_molecular-input_line-entry_system
OpenBabel: converts SMILES string to 3D coordinates
http://openbabel.org/ (on Debian-based linux
Dear Tarek Hammad
You can easily build a molecular structure with the Avogadro GUI
https://avogadro.cc/
and preoptimize it with its built-in force field.
If your molecule has a lot of conformers/rotamers you should find and
sort them to identify the global minimum. An excellent and easy to
Dear Mr. Hammand,
These are several websites I often referred to, hope it helps.
Dear all
How can I obtain the atomic coordinates for single molecules??? for
solid state, It is well known for me.
Thanks a lot in advance.
Tarek Hammad.
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