AMBER Archive (2005)

Subject: Re: AMBER: XRED II error while initializing

From: tomjas (tomjas_at_poczta.onet.pl)
Date: Wed Nov 09 2005 - 00:38:40 CST

Dnia poniedziałek 7 listopada 2005 14:03, FyD napisał:
> Quoting tomjas_at_poczta.onet.pl:
> > I'm pretty newbie to RED so I've got problem running it. I installed
> > everything exactly according to the manual. And now I got this error
> > trying to run RED:
> > ---------------------------
> > * Welcome to R.E.D. II *
> > RESP ESP charge Derive
> > MOLECULE = Molecule
> > CHARGE = RESP
> > ---------------------------
> > * Selected QM Software *
> > GAMESS
> > ERROR: The PDB file is not in the working directory
> > Press Enter to exit
> >
> > My system to Fedora Core 4. Gamess passed all tests and resp also seems
> > to be working ok. Of course I've set variables in ~/.cshrc like it was
> > written in the manual. I suupose there is some silly mistake - but I
> > cannot find it.
>
> In the title of this email, you wrote X-RED...
> Do you use R.E.D. or X-R.E.D. ? (I would 1st try R.E.D. without
> X-R.E.D.)...
>

I tried XRED and RED - and result is the same.

> - In your login, create a new directory "TEST"
> - Copy RED-vII.pl & your initial PDB structure (let'say "ttt.pdb") in
> "TEST". - cd TEST
> - edit RED-vII.pl and provide such variable:
> $MOL_START = "./ttt.pdb";
>
That's no use - I got the same error all the time. Any other ideas?
Regards
TJ
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