Dear Axel,
In response to your reply about the special positions: how exact is 'exactly
on a special position' ? would 0.000, 0.000. 0.501 be considered exactly on
0,0,1/2 ? I presume not. Well, my experience is that there is a drift during
consecutive cycles of Xplor, maybe due to accumulation of rounding errors
(??). A few cycles ago I put a water molecule on the 2-fold in 0,0.019,0.500
(sg C2), orthogonalized and refined along. Now it's in 0.000, 0.019, 0.501.
Should I worry and reset it ? If so, how often should this be checked ? Is it
because the y coord is undetermined in this case, so Xplor doesn't think
it's really a special position (unlikely) ?
Regards,
Boaz
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Boaz Shaanan . Phone: (972)2-658-5241/5411 *
Dept. of Biological Chemistry . Fax: (972)2-658-6448 or 666-804 *
The Institute of Life Sciences . *
The Hebrew University of Jerusalem . E-mail: boazsh at vms.huji.ac.il *
Givat-Ram, Jerusalem 91904, ISRAEL . *
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