AMBER Archive (2006)

Subject: Re: AMBER: ERROR: The PDB file is not in the working directory

From: FyD (
Date: Fri Dec 15 2006 - 02:21:21 CST

Quoting saurabh agrawal <>:

> I am sorry Francois, It is accepting PDB file on
> cahnging file name to Mol.pdb. But still following
> error is comming.


> 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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