Dear Pavel, Thanks for the reply. I got it working, you were probably right that it was an oversight. I have a follow-up question concerning triple conformations: if I have sidechain confs A, B and C and a water molecule sitting in the position of C, can I phenix that it should have the 1-C occupancy (or 1 minus A+B)? I've tried this: constrained_group { selection = (chain A and resseq 595 and altloc A) or (resname HOH and resseq 1033) selection = (chain A and resseq 595 and altloc B) or (resname HOH and resseq 1033) selection = (chain A and resseq 595 and altloc C) } but it gave me an error (obviously) Thanks, Roeland. Pavel Afonine escribió:
Hi Roeland,
could you please send the fragment of PDB file that contains residues and waters in question, or just send the whole PDB? What you are trying to do is definitely possible in phenix.refine so I presume there must be something obvious (oversight somewhere) that makes it not working as expected.
Pavel.
------------------------------------------------------------------------
_______________________________________________ phenixbb mailing list [email protected] http://www.phenix-online.org/mailman/listinfo/phenixbb