AMBER Archive (2006)

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

From: Franck_Vendeix_at_ncsu.edu
Date: Tue Jul 04 2006 - 09:29:59 CDT

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. I
will try the solution that you gave me (use of the gamess output) but in
the mean time I would like to know what should be done to run RED by
providing only the unoptimized PDB. Thanks.

Franck

> Quoting Franck_Vendeix_at_ncsu.edu:
>
>> * Software checking *
>> rungms [ OK ]
>> gamess.00.x [ OK ]
>> resp [ OK ]
>>
>> The structure/conformation(s) is/are being optimized ... [ FAILED
>> ]
>> See the file "JOB1-gam1.log"
>>
>> Press Enter to exit
>>
>> The file 'JOB1-gam1.log' is not being created therefore its not possible
>> to check the content of the error message. Could you (or anybody)
>> please
>> tell me what to do to get rid of this problem and make R.E.D II works
>> with
>> this version of GAMESS? Thanks
>
> - Did you read the R.E.D. II manual pages 6-8 ?
> - See also http://www.u-picardie.fr/labo/lbpd/RED/FAQ-II.htm#2
>
> R.E.D. checks at the beginning of the output:
> The author names to idenfify GAMESS or Gaussian ouput
> at the end of the job:
> EXECUTION OF GAMESS TERMINATED NORMALLY
> Just before the Cartesian coordinates of the stationary point, the
> presence of:
> EQUILIBRIUM GEOMETRY LOCATED
>
> If you do not have one of these set of words you get a [ FAILED ] job...
>
> regards, Francois
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