AMBER Archive (2006)

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

From: Franck_Vendeix_at_ncsu.edu
Date: Tue Jul 04 2006 - 01:23:22 CDT

Hi Francois,

Thanks for your reply. Unfortunately I am not an expert in coding so I
will not be able to help you implementing PC-GAMESS features in R.E.D III.
I think Dr. Alex A. Granovsky
(http://classic.chem.msu.su/gran/gamess/index.html) will be the best
person to contact for this matter.

However, since PC-GAMESS does not work with R.E.D II I switched to GAMESS
(linux-pc version FEB 22 2006). The program works fine when used alone.
One I use it with R.E.D II I have the following:
 * Selected QM Software *
                                GAMESS

                     * 1 Conformation(s) selected *

                               WARNING:
         No three atom based re-orientation found in the PDB file
     Re-orientation will be done according to the GAMESS Algorithm!

                               WARNING:
                 No connectivity information found in the PDB file
            The Tripos Mol2 file(s) will NOT be generated !

                         * 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

Franck

> Quoting Franck_Vendeix_at_ncsu.edu:
>
>> I would like to know if it is possible to use PC GAMESS (instead of
>> GAMESS) with R.E.D II? If yes, what are the changes to be made in R.E.D
>> II
>> to work with PC GAMESS.
>
> For the moment no. Sorry. However, I wanted to try to implement this since
> PC-GAMESS present many functionalities...
>
> Since the input format is the same this should not be that difficult.
> Obviously, you have to use the LINUX version (under wine I guess) and not
> the
> windows version...
>
> If you agree to discuss with me in private about that, we could try to
> code that
> together and this new feature would be added in R.E.D. III
>
> regards, Francois
>
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