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Ligand Rotamer Control in Macther

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Ligand Rotamer Control in Macther

I am trying to run matcher with several residue constraints, and have already benchmarked the constraints individually and combined. Problem is that my ligand has several rotamers and once I enable the rotamers consideration in the matcher, the match enumeration makes the run impractical. I could solve this by removing the ligand rotamer consideration for the constraints that don't need it. Is there a way to do this for individual constraints?


Update: based on the source code, you have the option to control the packer for the matching amino acids but not for the ligands hence something like  "-enumerate_ligand_rotamers false" will not work. Does anyone know how I could modify the source code for this? Only one of my constraints has a ligand rotamer dependency so an instance in which two different rotamers are found as constraint hits does not happen.



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Tue, 2022-10-25 13:01