[buster-discuss] [buster-develop] Fwd: refining occupancies of alternate conformations

[Miguel Ortiz Lombardia]

Hi again!

Le 18 sept. 09 à 17:05, Miguel Ortiz Lombardia a écrit :

>
> Le 18 sept. 09 à 15:08, Claus Flensburg a écrit :
>
>>
>> there is a jiffy named: pdb2occ, which will detect and setup
>> input cards for this situation. See:
>>
>> http://www.globalphasing.com/buster/manual/autobuster/manual/autoBUSTER7.html#pdb2occ
>>
>
> Excellent!
>
> Sorry, I had missed that part (additional tools) of the
> documentation... May I suggest to add a link to this tool in the
> manual, there where occupancy refinement is dealt with?
>
>> There is a problem with the current version if you have residues
>> with alternate
>> conformations that do not have the same number of atoms, so you
>> should check the
>> output file of pdb2occ. See: http://www.globalphasing.com/buster/issues.html
>> This is fixed in the next patch-release.
>>
>
> No problems in my case, but thanks for letting me know

Unfortunately, there were problems in fact, I failed to notice them.  
Some of the NOTE BUSTER_COMBINE OCC are missing. I haven't found a  
reason for that. In my case, all residues with alternative  
conformation have the same number of atoms. However, that was easy to  
fix by hand.

Best,


Miguel Ortiz Lombardía
--
Architecture et Fonction des Macromolécules Biologiques (UMR6098)
CNRS, Universités d'Aix-Marseille I & II
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