charges on Asp, Glu, Arg, Lys residues

Axel T. Brunger brunger at LAPLACE.CSB.YALE.EDU
Thu Sep 19 22:52:27 EST 1996


Thanks for the suggestion about deleting all hydrogens for
crystallographic structure refinement (at > 1.2 A resolution).  
I just ran a number of tests which appear to be satisfactory. 
Computational efficiency is improved and communication with O
is simplified. 

Does anybody have any negative experiences with deleting all
hydrogens?    

If I don't hear about any serious concerns, I'll change the tutorial
example files accordingly.


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. |
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