[phenixbb] Constrained group refinement

8 Nov 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

[phenixbb] Constrained group refinement

Christian Roth