08 September 2021 0 6K Report

Hello all,

I have a modified residue in my protein and I want to optimize its geometry by QM/MM calculations in QSite (Schrodinger). When I put the HCaps cuts, and select wither option e.g. side chain, entire residue, free ligand/ion etc from the Pick option in QSite, I'm getting the warning message "the qm region is inconsistently defined and cannot be fully displayed". Kindly let me know if someone has idea how to define such modified residue?

Kind regards!

Amir

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