zero dist.

Joe Krahn krahn at niehs.nih.gov
Fri Jul 31 07:14:53 EST 1998


A zero distance error can occur if the unit cell hasn't been set up
correctly.
If the cell is 1 1 1 90 90 90 (I think this is the default)  then there
will
be a lot of atoms landing on top of one another.  It might also occur if
the
space group is set up wrong.

Joe Krahn


Jan Dohnalek wrote:
> 
> Hi XPLOR users.
> I have encountered this error XPLOR gives when generating structure:
> 
>  %HBUILD-ERR: zero distance between atoms"WSUB123 TIP3OH2 " "MSUB34  GLU O   "
>  %<HBUILD>-ERR: There are zero interatomic distances.
>  %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>  BOMLEV=    0 reached.  Program execution will be terminated.
>  %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>  Subroutine DIE called . Terminating
> 
> I have checked several times the coordinates of those atoms
> in the files that XPLOR reads as coordinates. There is a distance
> of 2.93A between them.
> Then after I decided to delete the "WSUB123 TIP3OH2 " (water)
> the same problem appeared for another pair of atoms with
> about 3A distance from one to another.



More information about the X-plor mailing list