[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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