openmm / pdbfixer

PDBFixer fixes problems in PDB files
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How to avoid conflicts with other atoms of the protein when undergoing amino acid mutations? #282

Closed 9527567 closed 10 months ago

9527567 commented 10 months ago

It is feasible to directly minimize the energy of the replaced PDB, but is there a cheaper method?

peastman commented 10 months ago

You should almost always do an energy minimization, whether or not amino acids have been replaced. It's a good way to fix a lot of problems.

9527567 commented 10 months ago

Thank you.