IUBio GIL .. BIOSCI/Bionet News .. Biosequences .. Software .. FTP

special positions

Herman Schreuder hermanschreuder at mmd.com
Tue Feb 20 05:34:18 EST 1996

Dear Axel,

I checked your suggestions and this are the results:

(1) I am supposed to use a Cray version of X-plor 3.1 provided to us
    by MSI.
(2) Checking the XRFILL line reveals the correct number of special 
(3) I removed the constraints fix statement and ran an energy 
    minimization run. During this run, the number of special positions
    did not change and a repel of symmetry mates did not occur. However,
    when I checked the coordinates I noticed the following:

Input coordinates:
   OW  WAT   102       0.000  10.481   0.000  1.00 28.09
Output coordinates:
   OW  WAT   102      -0.279  10.494   0.216  1.00 28.09

The water drifted away from the special position and if I do not reset
manually the coordinates, the water will not be recognized as special
in any subsequent refinement run (including B-factor refinement).

Herman Schreuder

More information about the X-plor mailing list

Send comments to us at archive@iubioarchive.bio.net