[phenixbb] to leave atoms out of ADP restraints
Jorge Iulek
iulek at uepg.br
Sun Feb 11 07:18:48 PST 2024
Hi, all,
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?
Thanks,
Jorge
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