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
>
>
|