Quoting Franck_Vendeix.ncsu.edu:
> Thanks Francois for your reply. I do understand your point. The problem
> that I mentioned earlier happened when I provide an initial
> (unoptimized)PDB file and the variables $OPT_Calc and $MEPCHR are turned
> ON. In this case (if I understand)RED is supposed to optimize my structure
> (with Gamess) and do the rest of the calculations i.e. MEP and RESP.
Yes it should work...
> The structure/conformation(s) is/are being optimized ... [ FAILED
Please compress the GAMESS output generated using '$OPT_Calc = on' and sent it
to me.
regards, Francois
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Received on Wed Jul 05 2006 - 06:07:18 PDT
