Re: [phenixbb] some sort of occupancy refinement

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