Hi,
I have a large number database of molecules. In Open-babel (command line
version), I can optimize the geometry of molecules separately using UFF.
Question:
Is there a way to print the UFF parameters for each molecule in database, or
even potential formula of each term such as valence, bonded or non-bonded, so
that I can use them for other MD / MC engines?
Looking forward to receiving reply.
Thank you.
Dai Tang
------------------------------------------------------------------------------
Check out the vibrant tech community on one of the world's most
engaging tech sites, Slashdot.org! http://sdm.link/slashdot
_______________________________________________
OpenBabel-discuss mailing list
OpenBabel-discuss@lists.sourceforge.net
https://lists.sourceforge.net/lists/listinfo/openbabel-discuss
