Axel T. Brunger
brunger at LAPLACE.CSB.YALE.EDU
Mon Feb 19 11:49:46 EST 1996
> Although special positions are automatically recognized by X-plor,
> I found it impossible to do any positional refinement afterwards
> (at least with waters), because the special waters always drifted away
> from the twofold and got repelled from their symmetry mate. I therefore
> had to adopt the rather awkward procedure of manually positioning the
> waters and then fixing their positions. In addition, the file produced
> is not formally correct because the special waters have full occupancy,
> instead of half, on third etc., which means that one has to manually
> correct this if one wants to deposit the coordinates or if one wants to
> use some other programs.
> Since the automatic procedure as currently implemented still needs a lot
> of manual intervention, one might as well explicitly define the special
> positions in the input file and, instead of reassigning a non-special
> status once the molecule has drifted a little away, resetting the
> special coordinates to their exact values.
This sounds like a problem which occured in older versions of X-PLOR
(prior to 3.1). Check the line:
XRFILL: #scatt.= 8 #anomalous= 0 #special pos.= 2 occupancies=1
Does this line display the correct number of special positions? If not,
the atom is still not precisely on the special position.
Fixing the atom at the special position (using CONSTRAINTS FIX) is a good
idea in any case.
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