Mark A. White, Ph.D. wrote:
> Hello,
>> When using XPLOR I was in the habit of keeping all my crystal/mutant
> specific information in a file called CELL.DAT. My XPLOR input files
> where then of general use, and the same files could be used to process
> several mutants. When I attempted to do this with CNS input files, CNS
> would fail to read in the correct cell and lattice parameters. Why does
> this fail in CNS?
>> CNS.LOG
>> DEFINE>@cell.cns.dat
> @={* space group *}
> @={* use International Table conventions with subscripts substituted
> @= by parenthesis *}
> @=!{===>} sg="P4(1)";
> @=
> @={* unit cell parameters in Angstroms and degrees *}
> @={+ table: rows=1 "cell" cols=6 "a" "b" "c" "alpha" "beta" "gamma" +}
> @=!{===>} a=48.298;
> @=!{===>} b=48.298;
> @=!{===>} c=63.308;
> @=!{===>} alpha=90;
> @=!{===>} beta=90;
> @=!{===>} gamma=90;
>> .....
>> %SYMMETRY-ERR: space group &_2_SG does not exist in the library
> % error encountered: ABORT statement specified.
> (CNS is in mode: SET ABORT=NORMal END)
>> --
>> Best Regards,
>> Mark
Um, stupid question:
It looks like there are exclamation points before every line defining a
unit cell
parameter. If this is the case, as in X-PLOR, then you may have commented
out
all your unit cell parameters, resulting in an error.
Is this the case?
If not, sorry to open my trap.
- Y
--
_______________________________________________________________________
Yoram A. Puius Albert Einstein College of Medicine
6th year M.D.-Ph.D. Department of Biochemistry
mailto:puius at aecom.yu.edu 1300 Morris Park Avenue, Bronx, NY 10461
http://www.geocities.com/Athens/Forum/7504
_______________________________________________________________________
