Biomolecue charge is non-integer --- pdb:4yki

Electrostatics / pdb2pqr

PDB2PQR - determining titration states, adding missing atoms, and assigning charges/radii to biomolecules.

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Closed khelmy55 closed 2 years ago

khelmy55 commented 2 years ago

i have got an issue with a protein, PDB: 4yki i pre-treated it with pdb4amber and tleap, ran pdb2pqr from the command line and here is what i got:

CRITICAL:Biomolecue charge is non-integer: -32.34 CRITICAL:Giving up.

sobolevnrm commented 2 years ago

The problem appears to be the GLY ligand. When I deleted that from the structure, the PDB2PQR calculation proceeded without problem.

We do not have plans to fix the issue with the peptide ligand.