[phenixbb] to leave atoms out of ADP restraints

[Jorge Iulek]

Thanks, Pavel, I will recall this part of the article. I see I can have 
just one set of  R, p and q values for the whole structure (= all atoms).

Best,


Jorge


On 2/12/24 11:19, Pavel Afonine wrote:
> Hi Jorge,
>
>>     The ADP restraints I refer to in this discussion are the ones 
>> that would make B-factors of nearby atoms to influence (or more or 
>> less resemble) each other.
>>     For some very disordered side chains, I would like to test 
>> "taking out" the "more disordered" atoms (maybe for high chi angle 
>> variability) of these restraints, for them to be more free to 
>> skyrocket, but also that they do not influence so much the main 
>> chain, in some cases where the flexibility difference between main 
>> and side chain seems to be significant.
>>     Is there a way to do so?
>
> not really, you can't exclude selected atoms from ADP restraints 
> calculation.
> However, the way the restraints function is defined sort of 
> intrinsically allows for something similar to what you describe, see 
> formula (6) here:
>
> https://journals.iucr.org/d/issues/2012/04/00/ba5180/index.html
>
> Pavel
>
> Pavel
>
>
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