ions in CNS..

S.Ravichandran ravi at cmb2.saha.ernet.in
Mon Jan 11 05:46:44 EST 1999


Hi all,

	I am starting to use CNS v 0.5 for refinement. 

	I have a SO4 ion sitting on a crystallographic 2-fold axis. In order
to specify this information in the '.pdb' and '.mtf' file for running
'anneal.inp'.. what should be done?

Also.. O1 coincides with O4#
       O2 coincides with O3#
       O3 coincides with O2#
       O4 coincides with O1#

---------------------------------------------------------------------------

say.. The so4 is:

ATOM   1394  S   SO4   404      10.082 -29.311  17.332  0.50 77.94
ATOM   1395  O1  SO4   404      10.661 -28.587  18.505  0.50 78.22
ATOM   1396  O2  SO4   404       8.784 -28.668  16.928  0.50 78.04
ATOM   1397  O3  SO4   404      11.000 -29.146  16.164  0.50 78.26
ATOM   1398  O4  SO4   404      10.012 -30.759  17.727  0.50 77.79

Giving occupancy 0.5 means that the moeity is in 2-fold axis..

But CNS complaints..


 list of atoms at special positions:
  (      SO4  404  S    )  S


  (      SO4  404  S    )  S
   The above atoms are at special positions. They have covalent bonds
   This is not presently not allowed for refinement in CNS
   %  error encountered: ABORT statement specified.
 (CNS is in mode: SET ABORT=NORMal END)
 *****************************************************
 ABORT mode will terminate program execution.
 *****************************************************
 Program will stop immediately.

------------------------------------------------------------------------

	Please help me out..

Regards,
Ravi.
=======================================================================
| S.Ravichandran                              e-mail:-                | 
| Crystallography &                           ravi at cmb2.saha.ernet.in |         
| Molecular Biology Division,                 ravichu at hotmail.com     | 
| Saha Institute of Nuclear Physics                                   | 
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