OpenFE Software Dev Testing

There is a newer version of the record available.

Published January 29, 2026 | Version v3
Dataset Open

openfe_analysis_test_data

Authors/Creators

  • 1. ROR icon Intel (United States)

Description

data migrated from figshare:

openfe_analysis_simulation_output:

  • migrated from https://figshare.com/articles/dataset/OpenFE_1_3_0beta_example_results_files/28263203
  • 500ps complex simulation output

openfe_analysis_skipped:

  • migrated from https://figshare.com/articles/dataset/OpenFE_1_3_0beta_example_results_files/28263203

  • Relative free energy of a TYK2 benchmark system transformation using a beta release of OpenFE 1.3.0. Positions are written to file (simulation.nc) once every 100 frames, and velocities are never written.

 

Files

Files (240.5 MB)

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md5:7f0babaac3dc8f7dd2db63cb79dff00f
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md5:4b47198c57025bd6e0c6cf76f864370a
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md5:ac42219bde9da3641375adf3a9ddffbf
51.5 MB Download