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#
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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.
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Please help me out..
Regards,
Ravi.
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