Fourth project release of BioExcel core applications

This deposition contains the source code with accompanying documentation, tests, benchmarks, and benchmark reports released as part of the BioExcel-2 Work Package 1 deliverable D1.6 - Final project release. This is the fourth such release from the BioExcel consortium. Its contents are described in detail in the associated deliverable report (Zenodo link to the report will be added when ready).

This single release archive contains the following components, which are also available separately in Zenodo from the  links provided:

• GROMACS
  • GROMACS 2022.1 source code
    https://doi.org/10.5281/zenodo.6451564
  • GROMACS 2022.1 manual
    https://doi.org/10.5281/zenodo.6451567
  • GROMACS 2021.5 source code (maintenance release)
    https://doi.org/10.5281/zenodo.5850051
  • GROMACS 2021.5 manual (maintenance release)
    https://doi.org/10.5281/zenodo.5849961
  • GROMACS 2020.7 source code (maintenance release)
    https://doi.org/10.5281/zenodo.5938877
  • GROMACS 2020.7 manual (maintenance release)
    https://doi.org/10.5281/zenodo.5938884
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• PMX
  • pmx release June2022
    https://doi.org/10.5281/zenodo.6671368
• HADDOCK
  • HADDOCK v3.0.0-beta.1
    https://doi.org/10.5281/zenodo.6593819
  • 1st stable release of haddock-pilot
    https://doi.org/10.5281/zenodo.6593427
  • 3rd stable release of the haddock-tools
    https://doi.org/10.5281/zenodo.6593626
  • 1st release of benchmark-tools
    https://doi.org/10.5281/zenodo.6593526
• QM/MM w/ CP2K
  • CP2K v9.1 release incorporating BioExcel QM/MM contributions reported in D1.6
    https://doi.org/10.5281/zenodo.6760368
  • Software to analyse and visualise CP2K parallel MD performance
    https://doi.org/10.5281/zenodo.6670413
  • D1.6 release of BioExcel QM/MM Benchmark Suite
    https://doi.org/10.5281/zenodo.6676034
  • CP2K biomolecular QM/MM benchmarking data
    https://doi.org/10.5281/zenodo.6675865
  • Report on CP2K biomolecular QM/MM performance profiling
    https://doi.org/10.5281/zenodo.6591574