Maybe this will help? https://bl831.als.lbl.gov/~jamesh/scripts/refmac_occupancy_setup.com
Make a pdb file of the residues you want to occupancy-refine and put it on the command line of this script, along with the word "allatoms".
This will generate a file called "refmac_opts_occ.txt" that you can import into your refmac run. Possibly using the "@" keyword?
HTH -James Holton MAD Scientist On 9/13/2022 6:59 AM, Evgenii Osipov wrote:
Dear CCP4 community, I am refining several structures of multimeric protein-ligand complexes and I wanted to refine occupancy of the ligand. Manual definition of groups would be tedious and error prone considering that ASU contains 10 protein chains and 1-8 bound ligand molecules. Hence my idea was to define occupancy group for ligands using residue name, e.g. LIG. According to manual page (http://www.ysbl.york.ac.uk/refmac/data/refmac_keywords.html) I could specify occupancy refinement group using chain, residue intervals, atom names and alt code. However, residue names are not mentioned inside “Occupancy refinement” paragraph. Is it possible to define occupancy groups in refmac5 using residue name? Kind regards,
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