1. 10 Apr, 2014 1 commit
    • Jason Swails's avatar
      Add a couple unittests for CHARMM files. Good thing, too, because they helped · 31f09353
      Jason Swails authored
      pick up some bugs that were not caught in my initial test following the port
      from ParmEd.
      
      All 4 tests pass right now, although no periodic systems are being tested.
      Currently CHARMM, XPLOR, and VMD tests are all being run (for the same ala-3
      system).
      
      Disable implicit solvent tests, since there is no robust radii assignment
      routine yet (the radii are stored in the Amber topology file).  I will port my
      assignment routine from ParmEd here shortly and then re-enable the GB tests.
      31f09353
  2. 09 Apr, 2014 9 commits
  3. 05 Apr, 2014 2 commits
  4. 04 Apr, 2014 1 commit
  5. 02 Apr, 2014 1 commit
  6. 28 Mar, 2014 3 commits
  7. 27 Mar, 2014 9 commits
  8. 13 Mar, 2014 1 commit
  9. 12 Mar, 2014 2 commits
  10. 05 Mar, 2014 1 commit
  11. 26 Feb, 2014 1 commit
  12. 18 Feb, 2014 1 commit
  13. 01 Feb, 2014 1 commit
  14. 31 Jan, 2014 4 commits
  15. 30 Jan, 2014 1 commit
  16. 28 Jan, 2014 2 commits
    • Jason Swails's avatar
      Convert 1/A to 1/nm · e8baa3be
      Jason Swails authored
      e8baa3be
    • Jason Swails's avatar
      Convert temperature from a quantity to float if it's a quantity. · 3872f39b
      Jason Swails authored
      Fix case when OBC2 GB model is used and the salt concentration is non-zero. When
      the salt concentration is non-zero, the customgbforces implementation has to be
      used (since the native kernel does not support salt concentrations).  However,
      since the native kernel runs ~2x faster on CUDA (and most likely far more
      efficiently on CPU and Reference, most likely), it is worth continuing to use
      the native kernel when possible.
      3872f39b