Quoting saurabh agrawal <imsam100.yahoo.co.in>:
> I am sorry Francois, It is accepting PDB file on
> cahnging file name to Mol.pdb. But still following
> error is comming.
OK.
> The structure/conformation(s) is/are being optimized ... [ FAILED ]
> See the file "JOB1-gam1.log"
[...]
> Is it bacause of using PCGAMESS?
Do you use PC-GAMESS ?
R.E.D. II/III interfaces GAMESS-US version (not GAMESS-UK) .
My understanding is that the format of the output of the UNIX version
of GAMESS-US and of PC-GAMESS version are identical. However, I never
checked PC-GAMESS output & I might be wrong.
May I ask you to send me your QM geometry optimization output
generated by PC-GAMESS ? I can check if it is compatible with the
R.E.D. II/III code and adapt the R.E.D. code in case of problems.
Best regards, Francois
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Received on Sun Dec 17 2006 - 06:07:12 PST
