Re: [ccp4bb]: Molrep from ccp4i

[Tim Grüne <grune@embl-grenoble.fr>]

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Hello,
could you check the output of 'which molrep', please? I had problems with
molrep once, and it also complainef about the non-exisiting keyword 'END'.
It turned out that we were using a version of molrep that was not part of
the ccp4-suite and which wasn't compliant with the ccp4i-interface.
Setting the PATH correctly was all we had to do.
Tim

--
Chemistry is applied theology.
		-- Augustus Stanley Owsley III
--
Tim Gruene, grune@embl-grenoble.fr
EMBL Outstation Grenoble
6 Rue Jules Horowitz
BP 181
F-38042 Grenoble Cedex 9
France


On Wed, 27 Nov 2002 hay.dvir@weizmann.ac.il wrote:

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>
>
> Dear fellows,
>
> 	I have x-ray data on a protein of two domains, each has been
> already solved independently. Molrep in a batch mode produces a clear
> solution for the larger domain (~90%), but fails to produce a convincing
> solution for the smaller fragment. I'm currently trying to fix the
> orientation and position of the large domain and search for the solution
> of the small fragment, which couldn't be revealed by the map phased by
> only the large domain (data is of low resolution ~4.5A).
>
> 1. Is there any hope for better sol. for the small fragment?
> 2. When using the ccp4i interface, the job ends up very fast with a
> finished description for this job, but clearly no search has been done.
> On the window from which I started ccp4i I get :
>
> 12:32:48 MoveFile: input file
> /data/dvir/Wat-Prad/ccp4i/tetramer_5_molrep_molrep.doc does not exist
>
> 12:32:48 MoveFile: input file
> /data/dvir/Wat-Prad/ccp4i/tetramer_5_molrep_molrep.pdb does not exist
>
> At the bottom of the log file of this job I get:
>
> --> --> --> --> --> --> --> --> --> --> WARNING: no such keyword :END
>
>  --> Sol_ inMODEL_file :SURF Y
>  Sol_ inSF_file_ :LABIN F=FP SIGF=SIGFP
>   ERR: OPEN FILE /FOR READ/
>          NAME :SURF Y;
>   ERROR: can not open INPUT_COORD_FILE
>
>
> There seems to be no problem with the format of the two pdb files and of
> the mtz file as they are both being accepted by other ccp4i integrated
> programs. Both can be viewed from the ccp4i interface so the path is
> correct.
>
> Have anybody encountered such a case, what am I missing ?
>
> Any help on that would be greatly appriciated.
>
> Hay.
>
> ********************************************
> Hay Dvir
> Department of Structural Biology
> Weizmann Institute of Science
> 76100 Rehovot Israel
> Tel: +972-8-9343759; fax: +972-8-9344159
> <hay.dvir@weizmann.ac.il>
> ********************************************
>