charges on Asp, Glu, Arg, Lys residues

Axel T. Brunger brunger at LAPLACE.CSB.YALE.EDU
Thu Sep 19 10:21:36 EST 1996


It is a good idea to switch off electrostatics for refinement.  The
reason is that the energetic contribution of solvent is usually not 
accounted for in refinement except for well-ordered sites of hydration.  

In the next developmental version of X-PLOR I've switched off 
all electrostatic terms in the refinement tutorial files.  This 
version will become available shortly. 

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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