[phenixbb] Exclude Waters from order_solvent=true updates

Schulz, Dr. Eike eike.schulz at uni-hamburg.de
Wed Nov 8 22:50:41 PST 2023


Hello everyone, 

I am refining a few structures via a bash script using constrained occupancy refinement by providing a parameter file. I am trying to model the occupancy of a ligand and the water molecules in its vicinity. This works generally well, but as soon as I switch on ordered_solvent=true, these water molecules are also filtered / updated and eventually removed.

How can I avoid this ? That is specifically excluding a number of water molecules from being updated ?

With best regards, 

Eike




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