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PDB files for BRD4 parameterized systems are missing CONECT records #70

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jchodera opened this issue Jan 10, 2020 · 2 comments · Fixed by #71
Closed

PDB files for BRD4 parameterized systems are missing CONECT records #70

jchodera opened this issue Jan 10, 2020 · 2 comments · Fixed by #71

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@jchodera
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The BRD4-*.pdb files in this directory are missing the required CONECT records for the small molecule ligands.

As a result:

  1. They are not even valid PDB files, which require CONECT records for nonstandard residues
  2. They cannot be used to build parameterized molecular systems
@davidlmobley
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I believe these are from @GHeinzelmann who, I believe, used these with AMBER to set up his systems.

I realize the PDB format requires CONECT entries as part of the specification, but as you're well aware, not every toolkit conforms to the specs.

@jchodera
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It looks like ambpdb -p BRD4-1.prmtop -c BRD4-1.crds -conect > BRD4-1.pdb will create the PDB file with the correct CONECT records. I'll do this now and open a PR.

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