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 use
tool is CREST
https://crest-lab.github.io/crest-docs/
which uses a semiempirical tight-binding engine
https://xtb-docs.readthedocs.io/en/latest/
to perform the task.
HTH
Giuseppe
Quoting Tarek Hammad <[email protected]>:
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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GIUSEPPE MATTIOLI
CNR - ISTITUTO DI STRUTTURA DELLA MATERIA
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E-mail: <[email protected]>
_______________________________________________
The Quantum ESPRESSO community stands by the Ukrainian
people and expresses its concerns about the devastating
effects that the Russian military offensive has on their
country and on the free and peaceful scientific, cultural,
and economic cooperation amongst peoples
_______________________________________________
Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
users mailing list [email protected]
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