1. 27 Jan, 2022 1 commit
    • Peter Eastman's avatar
      CustomNonbondedForce supports computed values (#3412) · 33c694d4
      Peter Eastman authored
      * Reference implementation of computed values for CustomNonbondedForce
      
      * CPU implementation of computed values for CustomNonbondedForce
      
      * Common implementation of computed values for CustomNonbondedForce
      
      * Serialization of computed values
      
      * ForceField supports computed values
      33c694d4
  2. 02 Nov, 2021 1 commit
    • Peter Eastman's avatar
      updateParametersInContext() can change tabulated functions (#3307) · 27bcb657
      Peter Eastman authored
      * updateParametersInContext() can change tabulated functions
      
      * Fixed error in building C wrappers
      
      * updateParametersInContext() can change tabulated functions for CustomCentroidBondForce
      
      * CustomNonbondedForce can update tabulated functions
      
      * CustomGBForce can update tabulated functions
      
      * CustomManyParticleForce can update tabulated functions
      
      * CustomHbondForce can update tabulated functions
      27bcb657
  3. 20 Sep, 2021 1 commit
  4. 28 Feb, 2021 1 commit
    • Peter Eastman's avatar
      Point based geometric functions for custom forces (#3037) · a85c2428
      Peter Eastman authored
      * Began implementing geometric functions on points
      
      * Started common implementation of point functions
      
      * Completed implementation of point functions for CustomCompoundBondForce
      
      * Implemented point functions for CustomCentroidBondForce
      
      * Implemented point functions for CustomManyParticleForce
      
      * Use point functions to simplify implementation of custom forces
      
      * Removed unnecessary code
      
      * Fixed typo
      a85c2428
  5. 09 Feb, 2021 1 commit
  6. 28 Jan, 2021 1 commit
  7. 25 Nov, 2020 1 commit
  8. 20 Aug, 2020 1 commit
  9. 15 Jun, 2020 1 commit
  10. 09 Jun, 2020 1 commit
  11. 01 Jun, 2020 2 commits
  12. 18 May, 2020 1 commit
  13. 30 Apr, 2020 1 commit
    • dwtowner's avatar
      [WIP] CPU: Refactored code to be generic across vector CPU platforms. (#2661) · 91952b51
      dwtowner authored
      * CPU: Refactored code to be generic across vector CPU platforms.
      
      Ewald and non-Ewald interactions now share a common code base, templated on
      their interaction type.
      
      The vec4 and vec8 implementations have been replaced by a single generic implementation
      class which is templated on SIMD type. Currently works for SIMD4 and SIMD8 types, but
      can be extended in future to support other types (e.g., AVX-512).
      
      Modified runtime CPU support to lay groundwork for future SIMD types.
      
      Pulled out some vector utility functions (gather pair, reduce),
      and refactored the AVX CPU code to make use of them.
      
      * CPU: Fixed coding standards and incorrect header include.
      
      * CPU: Fixed code review comments from PR #2661
      
      * CPU: Fixed CI build issues.
      
      * CPU: Further CI fixes.
      
      * CPU: Fix for unit test failure on MacOS.
      
      Reverted optimised code to go back to a version which is thought to work
      on MacOS. The optimisation will be ...
      91952b51
  14. 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
  15. 21 Feb, 2020 1 commit
  16. 14 Feb, 2020 1 commit
  17. 04 Feb, 2020 1 commit
  18. 28 Jan, 2020 1 commit
  19. 01 Nov, 2019 1 commit
  20. 21 Oct, 2019 1 commit
  21. 11 Sep, 2019 1 commit
  22. 24 Jun, 2019 1 commit
  23. 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
  24. 20 Mar, 2019 1 commit
  25. 30 Nov, 2018 1 commit
  26. 07 Nov, 2018 1 commit
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  35. 16 Sep, 2017 1 commit
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  38. 06 Mar, 2017 1 commit