[phenixbb] Constrained group refinement

Christian Roth christian.roth at bbz.uni-leipzig.de
Tue Nov 8 05:54:04 PST 2011


Dear all,

I defined the following contrained groups which should a ligand in two 
alternative forms and an ion at the same position refine to an summed occupancy 
of 1. 
constrained_group {
        selection = chain Z and resname 2CL and altloc A
        selection = chain Z and resname 2CL and altloc B
        selection = chain r and resname Cl
      }
      constrained_group {
        selection = chain c and resname 2CL and altloc A
        selection = chain c and resname 2CL and altloc B
        selection = chain m and resname Cl
      }
      constrained_group {
        selection = chain N and resseq 69 and altloc A
        selection = chain N and resseq 69 and altloc B
        selection = chain o and resname 2Cl
      }
    }
At the end I get an error because of the very small nonbonded interactions. it 
seems that my definition are not correct, but I am at the moment unsure why.
Could someone point me to the mistake.

Thanks in advace for your help

Best Regards Christian



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