[phenixbb] some sort of occupancy refinement

Ralf W. Grosse-Kunstleve rwgk at cci.lbl.gov
Thu Dec 31 14:56:30 PST 2009


> i do not want group occupancy refinement b/c some parts do not overlap - 
> i.e. they "should" be occupancy 1.0 -- i tried it anyways with 
> constrained_group =... to check.
>
> is the chain label an improper way to do this?

Yes, column 17 "altloc" is for this purpose.
For example:

ATOM    111  CB AVAL A   8       4.063   1.695  12.923  0.70  3.19           C
ATOM    112  CB BVAL A   8       4.269   1.433  13.215  0.30  9.52           C
                ^
                altloc

The rules for nonbonded interactions are:

  " " interacts with everything
  "A" interacts with " " and "A" only
  "B" interacts with " " and "B" only

Ralf



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