AMBER Archive (2006)

Subject: Re: AMBER: R.E.D II

From: Franck_Vendeix_at_ncsu.edu
Date: Tue Jul 04 2006 - 23:33:21 CDT

Francois,

No output files were generated by Gamess when RED was executed. I think I
did not setup my .cshrc profile correctly. Could you please send your
example of .cshrc file that you use for Gamess?. I am a bit confused with
the example of .cshrc file given in the RED II manual p. 7.

I did a mistake by replacing the ‘which rungms’ (in the RED script) by
the /home/franck/gamess/rungms. This is the location of the gamess
executable on my machine. The same mistake was made for gamess.01.x,
ddikick.x and resp. Hence the program verification seemed to run fine but
gamess (including gamess.01.x, ddikick.x etc...) was not able to be
executed by running RED.
However I did test gamess in ‘standalone’ mode and everything went fine.
Thanks for your advices.

Regards,

Franck

> Quoting Franck_Vendeix_at_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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