[phenixbb] Switching off symmetry related van der waals in phenix.refine
Ralf W. Grosse-Kunstleve
rwgk at cci.lbl.gov
Thu Apr 30 19:50:51 PDT 2009
> How can I refine this structure to include the PEG molecule?
> Is there a way to remove van der Waals repulsion between one half
> occupancy PEG and its crystallographic symmetry mate ?
> Is there a way to switch off symmetry related van der waals terms
> from the penalty function in phenix.refine ?
Nope. Sorry. Fixing this is near the top of the list.
You can refine the rest of the structure like this:
refine.sites.individual="not resname PEG"
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