[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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