Data request for NMRlipids 2.0 publication

Dear NMRlipids participant,

During the work on the NMRlipids-2.0 paper, we have made significant progress in increasing the robustness and flexibility of the Databank. The codebase has advanced, CI/CD pipelines have been established, and the first alpha version of the package has been uploaded to PyPI: https://pypi.org/project/fairmd-lipids/.

Furthermore, we have developed an Upload Portal designed to simplify the addition of simulations that do not require the creation of new molecule types or new mapping files.

We now welcome contributions from the community to further populate the Databank. All data submissions are highly appreciated. We are particularly interested in lipids not yet included in the Databank (see the current list here) and in contributions along the following four directions:

• Add experimental data
  https://github.com/NMRLipids/BilayerData/issues/73
• Add a simulation with another force field
  https://github.com/NMRLipids/BilayerData/issues/74
• Add a simulation to match a form-factor experiment
  https://github.com/NMRLipids/BilayerData/issues/72
• Add a simulation to match an order-parameter experiment
  https://github.com/NMRLipids/BilayerData/issues/75

As stated in the project-initiating post, everyone who contributes during 2025 will be invited as a co-author. This is a great opportunity, especially for MSc and PhD students.

We are currently developing documentation, including detailed instructions on how to contribute. The current stable version is available here, and a dynamically updated version is also provided here. We will continue improving the documentation based on feedback from contributors testing the procedures.

In short, the easiest way to contribute data is to upload a trajectory file (xtc, trr, dcd) and topology (tpr, pdb) to Zenodo, and then fill in the required information in the Upload Portal. If new mapping files or lipid types are needed, we are happy to help.

If you are ready to contribute but are unsure where to begin, please contact Alexey Nesterenko (aleksei.nesterenko@uib.no). We hope to get the contributions as soon as possible, but prefer to hear from potential contributors by the end of November. We will gladly arrange a meeting to demonstrate the contribution process, new features, and community guidelines.