AMBER Archive (2005)

Subject: Re: AMBER: XRED II error while initializing

From: FyD (fyd_at_u-picardie.fr)
Date: Mon Nov 07 2005 - 07:03:05 CST

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.)...

- 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";

It should work (I also use FC 4.0).

regards, Francois

-----------------------------------------------------------------------
The AMBER Mail Reflector
To post, send mail to amber_at_scripps.edu
To unsubscribe, send "unsubscribe amber" to majordomo_at_scripps.edu