1. 27 Jan, 2022 3 commits
  2. 26 Jan, 2022 3 commits
  3. 25 Jan, 2022 2 commits
  4. 24 Jan, 2022 2 commits
  5. 20 Jan, 2022 2 commits
  6. 19 Jan, 2022 1 commit
    • Studer Gabriel's avatar
      adapt mol.mm unit tests to OpenMM 7.7 · 272d57f8
      Studer Gabriel authored
      OpenMM 7.7 checks for realistic parametrisation, e.g. that an angle between
      three particles is in range [0, pi]. In the unit tests we just set random
      values for testing that were outside that range. This triggered an OpenMM
      error. The test values have been adapted accordingly.
      272d57f8
  7. 02 Dec, 2021 1 commit
  8. 29 Nov, 2021 1 commit
  9. 22 Nov, 2021 3 commits
  10. 21 Nov, 2021 1 commit
    • Studer Gabriel's avatar
      Deprecate calling external dssp program · 034099f1
      Studer Gabriel authored
      Support for DSSP 4.0 (https://github.com/PDB-REDO/dssp) has been
      enabled in commit da57a1f6.
      This worked if CLIBD_MON env var points to some CCP4 related
      compound library. In the example of dssp shipped with Debian
      bullseye, that's not the case. The observation there:
      It works if applied on a PDB file downloaded from RCSB with all bells
      and whistles but it doesn't work if only the fix from the above commit
      is applied. As OpenStructure implements all functionality from DSSP
      (secondary structure and solvent accessibility), the binding to an
      external program has been deprecated. dssp.AssignDSSP still exists,
      but mimics the old behaviour using OpenStructure internal implementations.
      034099f1
  11. 19 Nov, 2021 3 commits
  12. 17 Nov, 2021 3 commits
  13. 26 Oct, 2021 4 commits
  14. 16 Sep, 2021 5 commits
  15. 15 Sep, 2021 2 commits
  16. 18 Aug, 2021 2 commits
  17. 30 Jul, 2021 1 commit
  18. 15 Jul, 2021 1 commit