[phenixbb] altloc non-bonded interactions
paul at paladinscientific.com
Thu Aug 19 17:18:32 PDT 2010
Is it possible to tell phenix.refine to ignore certain non-bonded interactions?
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. Has anyone encountered a similar situation or do the phenix gurus have any input?
As an alternative, can I define an alternate sulfate residue with several missing atoms?
Thanks in advance,
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