OpenFF Lipid Validation \temp\

Pure and compositional bilayers. Lipid types with DOIs containing trajectories and topologies used for analysis:

1. POPC [new fit zenodo link]
2. POPE [new fit zenodo link]
3. POPS [new fit zenodo link]
4. PSM (SM16) [new fit zenodo link]
5. POPC/15% Cholesterol [new fit zenodo link]
6. POPC/50% Cholesterol [new fit zenodo link]

• DOIs contain the production simulations.

  • Trajectories were processed using trjconv -skip 10 for ease of upload and the first 100 ns have been removed.
  • 2.2.0 DOI: 10.5281/zenodo.14714284

• Lipid directories contain equilibration and production MD files in addition to topologies before and after refit.

• Initial bilayer structures were built using OpenFF Interchange pdb structures in Packmol.

  • This workflow can be found here [].

• Analysis scripts including APL, RDF, torsion and angle analysis, etc. can be found here [OpenFF Bilayer].

To-dos

• Add cutoff and water tests.
• Add control descriptions.
• Zenodo DOIs will contain additional info on OpenFF-specific mods (e.g. cutoff) since that is where it is relevant.
• Add mapping files + NMR ref
• Add a pic