[phenixbb] phenix.elbow with GAMESS

Nigel Moriarty nwmoriarty at lbl.gov
Tue Mar 1 11:06:05 PST 2016


Does the .gam have a final geometry? You'll need to check because
performing a QM geometry minimisation is not straight forward.

BTW. A PDB file is the lowest quality input format. It's recommended that
you try for a most information rich input such as SMILES or mol2.



Nigel W. Moriarty
Building 33R0349, Physical Biosciences Division
Lawrence Berkeley National Laboratory
Berkeley, CA 94720-8235
Phone : 510-486-5709     Email : NWMoriarty at LBL.gov
Fax   : 510-486-5909       Web  : CCI.LBL.gov
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