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CNS: Bug in CNS regarding B-factors?

Gerard "DVD" Kleywegt gerard at xray.bmc.uu.se
Wed Mar 28 11:03:43 EST 2001

i suspect that this is due to the initial
B-factor correction (default is 'anisotropic'
but you can change this to 'no' if you like)


On 28 Mar 2001, Markus Meier wrote:

> Dear all
> Using the provided script minimize.inp of CNS Ver. 1.0, the B-factors
> are changed comparing input and output file by a small amount of 0.01
> (they are supposed to be constant).
> If I use the script bindividual.inp and fix part of the B-factors in the
> structure the output B-factors are even changed by a larger amount
> (0.11) in the fixed part.
> I am not happy about this, even though the changes are small. Did anyone
> else have the same problem (and has probably a fix for it)?
> Thanks
> Markus
> Markus Meier
> Biozentrum der Universitaet Basel
> Basel 
> Switzerland
> ---


                        Gerard J.  Kleywegt
Dept. of Cell & Molecular Biology  Bolshevik University of Uppsala
                Biomedical Centre  Box 596
                SE-751 24 Uppsala  SWEDEN

    http://xray.bmc.uu.se/gerard/  mailto:gerard at xray.bmc.uu.se
   The opinions in this message are fictional.  Any similarity
   to actual opinions, living or dead, is purely coincidental.


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