1. 15 Jul, 2014 2 commits
  2. 14 Jul, 2014 4 commits
  3. 11 Jul, 2014 8 commits
  4. 07 Jul, 2014 1 commit
  5. 05 Jul, 2014 3 commits
  6. 03 Jul, 2014 1 commit
    • Jason Swails's avatar
      Small fixes: · f5cbd31e
      Jason Swails authored
          - Adjust CharmmPsfFile parser to accept multiple blank lines before the
            NATOM record (I saw 1 PSF file like this... not sure how common it really
            is)
          - Removed the shebang line from element.py and removed execute permissions--
            it should never be executed directly (evidenced by the fact that the
            original shebang line was wrong and would never work, anyway).
          - Fix a test to determine if a Bond is part of an Angle in the PSF data
            structures.
      f5cbd31e
  7. 02 Jul, 2014 4 commits
  8. 29 Jun, 2014 1 commit
  9. 27 Jun, 2014 1 commit
  10. 24 Jun, 2014 2 commits
  11. 23 Jun, 2014 2 commits
  12. 12 Jun, 2014 1 commit
  13. 11 Jun, 2014 1 commit
  14. 10 Jun, 2014 2 commits
  15. 09 Jun, 2014 1 commit
  16. 07 Jun, 2014 1 commit
  17. 06 Jun, 2014 3 commits
  18. 30 May, 2014 1 commit
    • Jason Swails's avatar
      Make separate lists for dihedrals and the dihedrals with loaded parameters. The · 2b0962e0
      Jason Swails authored
      former has a single entry for all unique dihedrals. The latter has a separate
      entry for every _term_ of every dihedral (and the latter is the one with the
      parameters loaded into it). This way, parameter sets can be reloaded at will
      without relying on the hack that createSystem previously employed (i.e., backing
      up the dihedral array, clobbering it, then putting it back). This way is cleaner
      and safer (although functionally equivalent for typical OpenMM use).
      2b0962e0
  19. 29 May, 2014 1 commit