patch for X-PLOR(online) 3.843

Axel T. Brunger brunger at LAPLACE.CSB.YALE.EDU
Thu Sep 26 12:52:33 EST 1996


There is a patch available for X-PLOR(online) 3.843 (patch3843a.tar.Z).
It fixes a potential problem when excluding certain atoms from 
refinement,
e.g., when the model is incomplete.  The patch is available through
the same ftp/password mechanism as the X-PLOR(online) distribution. 

The problem that is fixed by this patch concerns unknown atoms
(at x=,y=z=9999) starting to move during annealing.  This may
make the atoms "known" in subsequent stages.  Since these atoms
are very far from the molecule this would then cause the refinement
to crash.  

I've also fixed another potential problem.  This concerns atoms
with large masses.  If they get kicked by the initial velocity
assignment they may "fly away" because of the large inertia.  I've
included a statement to truncate all atomic masses to 40amu. 


Axel Brunger

   
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| Axel T. Brunger          Dept. Molecular Biophysics and Biochemistry|
| Professor/Investigator   Bass Center, 266 Whitney Avenue            |
| Office: 203-432-6143     Howard Hughes Medical Institute/Yale Univ. |
| FAX:    203-432-6946     New Haven, CT 06520, USA.                  |
| http://xplor.csb.yale.edu/~brunger                                  |
| mailto://brunger@laplace.csb.yale.edu                               |
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