strict ncs operator

diane h peapus diane at kuchem.kyoto-u.ac.jp
Mon Nov 11 21:13:51 EST 1996


liuxz at IRIS.LSC.PKU.EDU.CN ("Xiaozhou Liu") wrote:

> I used NCS strict statement in my structure refinement. But my NCS operator
> is not accepted by XPLOR3.

   S/he got the error message below......

>  %ROTMAT-ERR: inconsistent T1,T2,T3=  0.0000E+00   179.7       180.0
>  %MATROT-ERR: Error in internal consistency check
>  %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>  BOMLEV=    0 reached.  Program execution will be terminated.
>  %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>  Subroutine DIE called . Terminating


   I got this same error with self rotation.  I looked through FAQ, sent a
question to this bbs and also sent the same question to the address listed
in the XPLOR www home page.  All I was told was to upgrade and use a patch.
Both of which our lab had already done.

   Turns out that the _real_ problem was an extra space in my input file.
I thought EXPLOR input was free format.  I can't remember where the extra
space was and I deleted all bad input files, so can't compare.  But, please
go back to the tutorial input files and compare your input file to those
given and make sure all spaces are the same.  I _think_ it may have been
in the symmetry cards.  I _think_ I wrote (x, y, z) when the tutorial is
(x,y,z), but can't really remember now.

   best wishes
   diane h peapus



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