[phenixbb] Shake

[Pavel Afonine]

Hi Esmael,

no, SA is always applied to the whole structure. It is in to-to list to 
make it possible to apply SA to a part of a structure.

Pavel.


On 1/13/10 4:28 PM, esmael wrote:
> Hi Pavel,
>
> Thanks, could simulated annealing also be applied only to a portion of the molecule?
>
> Esmael
>
>
> On Jan 13, 2010, at 6:22 PM, Pavel Afonine wrote:
>
>   
>> Hi Esmael,
>>
>> yes. Example:
>>
>> phenix.refine model.pdb data.mtz modify_start_model.sites.shake=0.5 modify_start_model.selection="sidechain"
>>
>> Pavel.
>>
>>
>> On 1/13/10 4:06 PM, esmael wrote:
>>     
>>> Hi,
>>>
>>> In phenix.refine can the shake option be applied to only a portion of the molecule? (for example to side-chains only).
>>>
>>> Thanks,
>>>
>>> Esmael Haddadian
>>>
>>>
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>>>  
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