[phenixbb] How to model domain-wide disorder in Phenix.refine (turn off bump interactions) ?

Phil Jeffrey 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).

Phil Jeffrey

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