1. 26 Jan, 2017 1 commit
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  27. 31 May, 2016 2 commits
  28. 29 May, 2016 1 commit
    • Justin MacCallum's avatar
      Precompute GBNeck terms · 31a9036a
      Justin MacCallum authored
      The previous version of this code would compute
      the values of d0 and m0 for every iteration. This
      was unnecessary as these values are fixed at the
      start of the calculation by the radii of the particles
      involved. This resulted in unnecessary computation
      and memory access that dramatically slowed simulations
      using the GBn or GBn2 solvation models.
      
      The new version pre-computes the values based on the
      radii that are present in the system. Linear interpolation
      is used, which is consistent with Amber. The previous
      version of OpenMM used cubic, which gives slightly
      different results.
      31a9036a
  29. 11 May, 2016 1 commit
    • Jason Swails's avatar
      Fix error check for GBneck parameters · 070a0f47
      Jason Swails authored
      This doesn't lead to incorrect results, but it does erroneously flag some radii
      as being illegal when they aren't (making it impossible to run some suggested
      systems).
      
      The parameters need to be compared to the table limits *before* subtracting off
      the offset, whereas it's currently being done after.
      070a0f47
  30. 09 May, 2016 1 commit