[phenixbb] How to model domain-wide disorder in Phenix.refine (turn off bump interactions) ?
pjeffrey at princeton.edu
Fri Feb 1 12:58:18 PST 2013
I've got a pernicious problem where the electron density for one domain
appears to extensively interpenetrate another similar domain. I'm in
the process of trying to work out things like: MR solution in the wrong
space group courtesy of pseudo-centering. In the meanwhile I want to
model it as interpenetrating domains, and need to turn off VdeW bumps at
the domain (chain) level of structure. I can't just model it as a
infinite list of alternate locations.
I (think) I remember how to do this in CNS (constraints interaction),
but is there a way to do this in phenix ? I could not track down a
particularly promising section of either the manual or the .def/eff file(s).
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