[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
	


More information about the phenixbb mailing list