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openmm / pdbfixer

PDBFixer fixes problems in PDB files
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Missing b factors #266

Closed zlcrrrr closed 1 year ago

zlcrrrr commented 1 year ago

Hi, I noticed when using PDBFile.writeFile(fixer.topology, fixer.positions) to write a fixed PDB file, the b-factors are all set to be 0.0. Is there a way to preserve the original b-factors?

Thanks!

peastman commented 1 year ago

No, sorry. The Topology class doesn't store b-factors.

zlcrrrr commented 1 year ago

Got it. Thanks!