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openmm / pdbfixer

PDBFixer fixes problems in PDB files
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How to select a single position for atoms with multiple alternate positions listed #205

Open ghost opened 4 years ago

ghost commented 4 years ago

Hello! I don't seem to find the option in the python API to select single position for atoms with multiple alternate positions listed. How should I go about doing it? Thank you!

jchodera commented 4 years ago

Again, there isn't an easy way to do this with the pdbfixer API right now, but this would make an excellent feature addition!

ghost commented 4 years ago

Yes, it would be great if that feature could be added. Thank you for the reply!

peastman commented 4 years ago

I'm reopening this. It's a feature request!