Refmac will not introduce a repulsion unless the sum of the occupancies
of the two neighbouring atoms id > 1.00 . Is that the case for you? ( It
might list the close contacts - but shouldnt use them)
If you want a link between the ligand and something else though you must
label them both A or B
Dear all,
I am refining a structure with a partially
occupied ligand. The binding site contains a
Glutamine residue with a dual conformation with
the B conformation overlapping with the ligand.
I have named the ligand ALIG but when refining,
Refmac notes a number of VDW deviations and th
