1. 22 Apr, 2015 8 commits
  2. 20 Apr, 2015 2 commits
  3. 16 Apr, 2015 8 commits
  4. 15 Apr, 2015 6 commits
  5. 14 Apr, 2015 2 commits
  6. 13 Apr, 2015 1 commit
  7. 10 Apr, 2015 3 commits
    • peastman's avatar
      Optimizations to neighbor list construction · 95423468
      peastman authored
      95423468
    • peastman's avatar
      Optimizations to CpuNonbondedForce · 3a415486
      peastman authored
      3a415486
    • Jason Swails's avatar
      Improve CHARMM parsing when resnums have inscodes · 7b30da6e
      Jason Swails authored
      Apparently CHARMM PSF files (particularly those printed by VMD's psfgen) can
      have an insertion code tacked on to the end of the residue number, meaning that
      casting to an integer will invariably fail.  We can't just ignore the insertion
      code, though, since it will differentiate from the residues that came before and
      after (which will likely have the same number -- same general idea as insertion
      codes from PDB files). So instead we pull the insertion code off of the residue
      number and extend the Residue object to accommodate that.
      
      This is the port of the fix from ParmEd: ParmEd/ParmEd#98
      
      I added a test for this case.
      7b30da6e
  8. 09 Apr, 2015 1 commit
  9. 08 Apr, 2015 3 commits
  10. 06 Apr, 2015 2 commits
  11. 03 Apr, 2015 3 commits
  12. 02 Apr, 2015 1 commit