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  1. 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
  3. 21 Feb, 2020 1 commit
  5. 14 Feb, 2020 1 commit
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  9. 28 Jan, 2020 1 commit
  11. 01 Nov, 2019 1 commit
  13. 21 Oct, 2019 1 commit
  15. 11 Sep, 2019 1 commit
  17. 24 Jun, 2019 1 commit
  19. 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
  21. 20 Mar, 2019 1 commit
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  67. 01 Dec, 2016 1 commit
  69. 18 Nov, 2016 2 commits
    • Andy Simmonett's avatar
      Implemented real space CPU LJPME terms. · 40a7363d
      Andy Simmonett authored 
      o Only reference reciprocal space code works, for now.
o Vector lengths of 4 and 8 implemented and tested.
o Tests pass for Reference and CPU platforms.
      40a7363d
    • Andy Simmonett's avatar
      Updated tests, to compare to Gromacs · 42e695c7
      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.
      42e695c7