openff-toolkit: Problem generating proper topology using either ParmEd or PDBFile

I’m trying to go from AMBER formatted file to OEMols and topology. I’ve figured out how to get to the OEMols using PDB as an intermediate format. However, I’m still having issues with the topology. I’m using the GitHub release of openforcefield (reporting version 0.0.3 through pip). I think this gist summarizes the issue: https://nbviewer.jupyter.org/gist/slochower/d319634570c45cb8a5c1bb7916fc5456

About this issue

  • Original URL
  • State: closed
  • Created 7 years ago
  • Comments: 36 (21 by maintainers)

Most upvoted comments

Ah! Yes! No more errors from createSystem!