Re: [phenixbb] altloc non-bonded interactions

Hi Paul,

I have a structure at 1.1A with some interesting sulfate molecules that refuse to refine well. I suspect two positions are alternately occupied by sulfate in some cases and two water molecules in others. I would like to refine with both (a sulfate and two waters) with each component at 1/2 occupancy. With alternate conformations of a given sidechain, the two alternate locations automatically ignore one another w.r.t. non-bonded interactions. However, different residues, it would seem, do not.

Could you send me the relevant parts from your pdb file? I'm having a little trouble understanding your situtation. Any atom with altloc A does not interact with any atom with altloc B, no matter what residue(s) the atoms are in. Ralf