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
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
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 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://email@example.com |
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