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NMRLipids / Databank

NMRlipids databank
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Cleaned NMRPCA_timerelax #123

Closed pbuslaev closed 2 years ago

pbuslaev commented 2 years ago

Reworked the NMRPCA_timerelax by distributing tasks between classes. Adding documentation.

Open questions:

  1. Where do we store the relaxation times?
  2. What do we want to do with non-GROMACS trajectories. In the main branch they were skipped, I am doing the same now, but there is no reason for that.

TODO: Amber treatment with 3 residues per lipid still has to be added.

pbuslaev commented 2 years ago

This relates to issue #2

ohsOllila commented 2 years ago

Thanks, I have continued the discussion about this in issue https://github.com/NMRLipids/Databank/issues/2.