I tried XTB-CREST conformation search but that did not work properly with constraints. Luckily Avogadro works fine for conformation search but the only limitation of Avogadro is it's not available for the command line. Is there any other way to get the conformation analysis with some constraints?
Thanks in advance.
Corentin Lefebvre
Dear Shubham Kumar Pandey ,
I think you can do this using Gaussian and Gaussview with GMMX module:
https://gaussian.com/gv6gmmx/
Nevertheless I never tried it. I heard that for XTB-CREST, constraints raise problems. But reading the documentation, I think they are currently working on it or have already made this correction in a newer version.
Hope this could help you!
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