[phenixbb] Constrained group refinement

Pavel Afonine pafonine at lbl.gov
Tue Nov 8 08:07:07 PST 2011


Hi Christian,

it's hard to tell without looking at input files. Can you send me the 
inputs and I will have a look?

Pavel

On 11/8/11 5:54 AM, Christian Roth wrote:
> 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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