[phenixbb] to leave atoms out of ADP restraints

[Pavel Afonine]

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