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  1. 14 Apr, 2020 1 commit
  3. 23 Mar, 2020 1 commit
    • Alex Henrie's avatar
      Remove unused variables (#2605) · a752d258
      Alex Henrie authored 
      * Remove unused variable from CpuCustomGBForce::calculateIxn

* Remove unused variable from CpuCalcCustomManyParticleForceKernel::initialize

* Remove unused variable from CudaCalcCustomCVForceKernel::initialize

* Remove unused variable from ReferenceCalcCustomManyParticleForceKernel::initialize

* Remove unused variables from ReferenceObc::computeBornEnergyForces

* Remove unused variable from AmoebaTorsionTorsionForceProxy::serialize
      a752d258
  5. 21 Feb, 2020 1 commit
  7. 14 Feb, 2020 1 commit
  9. 04 Feb, 2020 1 commit
  11. 11 Dec, 2019 1 commit
  13. 12 Nov, 2019 1 commit
  15. 07 Nov, 2019 1 commit
  17. 25 Oct, 2019 1 commit
  19. 24 Oct, 2019 7 commits
  21. 18 Oct, 2019 1 commit
  23. 07 Oct, 2019 1 commit
  25. 09 Apr, 2019 1 commit
    • peastman's avatar
      Created HippoNonbondedForce (#2296) · 1eec1e15
      peastman authored 
      * Created API for HIPPO force field

* Beginning of reference implementation of HIPPO

* Continuing reference implementation of HIPPO

* Continuing reference implementation of HIPPO

* Continuing reference implementation of HIPPO

* Continuing reference implementation of HIPPO

* Continuing reference implementation of HIPPO

* Continuing reference implementation of HIPPO

* Continuing reference implementation of HIPPO

* Completed reference of HIPPO with no cutoff

* Beginning cutoffs/PME for reference implementation of HIPPO

* Continuing PME for reference implementation of HIPPO

* Continuing PME for reference implementation of HIPPO

* Continuing PME for reference implementation of HIPPO

* Completed reference implementation of HIPPO

* Cleanup and optimization to HIPPO reference

* Further cleanup to HIPPO

* Combined direct space interactions into a single loop

* Compute direct space interactions in quasi-internal frame

* Beginning of CUDA implementation of HIPPO

* Continuing CUDA implementation of HIPPO

* Continuing CUDA implementation of HIPPO

* Continuing CUDA implementation of HIPPO

* Continuing CUDA implementation of HIPPO

* Continuing CUDA implementation of HIPPO

* Continuing CUDA implementation of HIPPO

* Continuing CUDA implementation of HIPPO

* Continuing CUDA implementation of HIPPO

* Continuing CUDA implementation of HIPPO

* Continuing CUDA implementation of HIPPO

* Continuing CUDA implementation of HIPPO

* Continuing CUDA implementation of HIPPO

* Continuing CUDA implementation of HIPPO

* Finished CUDA implementation of HIPPO

* More features and test cases for HippoNonbondedForce

* Serialization and Python API for HippoNonbondedForce

* Fixed sign error in computing forces
      1eec1e15
  27. 05 Mar, 2019 1 commit
  29. 22 Jan, 2019 2 commits
  31. 23 Jul, 2018 2 commits
  33. 17 Jul, 2018 1 commit
  35. 03 Jul, 2018 1 commit
  37. 27 Apr, 2018 1 commit
  39. 24 Jan, 2018 1 commit
  41. 23 Jan, 2018 1 commit
  43. 22 Jan, 2018 1 commit
  45. 14 Jul, 2017 1 commit
  47. 03 Jul, 2017 1 commit
  49. 08 Jun, 2017 1 commit
  51. 25 May, 2017 1 commit
  53. 18 May, 2017 1 commit
  55. 06 Mar, 2017 1 commit
  57. 03 Mar, 2017 1 commit
  59. 15 Feb, 2017 1 commit
  61. 13 Jan, 2017 1 commit
  63. 19 Dec, 2016 1 commit
    • Andy Simmonett's avatar
      Updated tests, to compare to Gromacs · 1b31ef62
      Andy Simmonett authored 
      o Added C12 shift term, to match GMX.
o Added tests to compare energies and forces directly to GMX, with and without exclusions.
o Modified set/get LJPME parameters to look similar to electrostatic equivalents.
      1b31ef62