[phenixbb] Rigid ligand placement into density map

Phan, Jason jason.phan at vanderbilt.edu
Tue Jun 17 14:04:06 PDT 2014

Hi All,

Is there an option or flag in Phenix LigandFit to place the ligand rigidly with pre-generated conformations without torsional adjustments?

Would setting "conformers = 1" and "refine_ligand = false" work? 

Coot Find Ligand with the "flexible" option unchecked seems to work but it won't tell you which original conformer (SD file)  the "fitted ligand" comes from since all
the conformers have the same residue name and number. Coot doesn't write out SD format either so any ID associated with the original conformer is lost.


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