Dear George,
Thanks for your effort. That will be of great help!
Please let us know about the new version of SHELXL when
launched.
All the best,
Fátima
Em Mon, 2 May 2011 17:12:34 +0200
"George M. Sheldrick" <[email protected]>
escreveu:
Dear Fatima,
Thanks. I am anyway planning to allow chain identifiers
in the next
version of SHELXL.
Best wishes, George
Prof. George M. Sheldrick FRS
Dept. Structural Chemistry,
University of Goettingen,
Tammannstr. 4,
D37077 Goettingen, Germany
Tel. +49-551-39-3021 or -3068
Fax. +49-551-39-22582
On Mon, 2 May 2011, Fátima Fonseca wrote:
Dear George,
I really appreciate your kind offer but I have just
solved the problem.
To all that may have the same issue in the future, I
should say that in my
case the problem was related to the use of SHELXPRO. I
was not using it
properly to transform the chains read by SHELXL
(numbered) to chains A, B
..... read by the programs of the CCP4 suite.
I was using the G option but I didn't know how to rename
the chains. To do
that just use the $ symbol and then you'll be asked the
chain ID (type A, B, C
....), which residues you want to include in that chain
and the number of the
first residue in the new chain. Do this for all the
chains you have in your
model.
I hope this can help other newbies like me :D
Cheers,
Fátima
Em Mon, 2 May 2011 16:34:50 +0200
"George M. Sheldrick" <[email protected]>
escreveu:
>
> Dear Fatima,
>
> Maybe one of the CCP4 experts has been able to answer
>your question. In case this has not happened, I have
attached a little
>(linux) program
>that should do what you want. To find out how to run
it, enter the program
> name without any parameters:
>
> ./b-mean
>
> I have also attached the Fortran source, you will see
>that it is a very
> simple-minded program.
>
> Best wishes, George
> Prof. George M. Sheldrick FRS
> Dept. Structural Chemistry,
> University of Goettingen,
> Tammannstr. 4,
> D37077 Goettingen, Germany
> Tel. +49-551-39-3021 or -3068
>Fax. +49-551-39-22582
>
>
> On Wed, 27 Apr 2011, Fatima Fonseca wrote:
>
> > Dear all:
> >
> > I am dealing with a SHELXL/ BAVERAGE issue.
> >
> > I have refined a few structures in SHELXL but I
think I
> >am not converting properly the coordinates into the
.pdb format. I am
> >trying to use Baverage but I get an error
> >
> > The program run with command: baverage XYZIN
> >"C:/datasets/34_MolP.pdb" XYZOUT
"C:/datasets/34_MolP_baverage1.pdb" RMSTAB
> >"C:/datasets/34_MolP_bavrmstab1.txt"
> > has failed with error message
> > BAVERAGE: XYZOPEN: Error opening logical name
XYZIN
> >
> > Thank you very much. Any comments will be
appreciated.
> >
> > Fátima
> >
> >
