- 09 Apr, 2019 1 commit
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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
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- 20 Mar, 2019 1 commit
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Peter Eastman authored
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- 30 Nov, 2018 1 commit
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peastman authored
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- 07 Nov, 2018 1 commit
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peastman authored
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- 10 Oct, 2018 1 commit
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Peter Eastman authored
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- 23 Sep, 2018 1 commit
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peastman authored
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- 25 Jul, 2018 1 commit
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peastman authored
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- 03 Jul, 2018 1 commit
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peastman authored
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- 25 Jun, 2018 1 commit
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peastman authored
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- 21 Jun, 2018 1 commit
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peastman authored
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- 30 May, 2018 1 commit
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peastman authored
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- 13 Mar, 2018 2 commits
- 16 Sep, 2017 1 commit
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Stefan Doerr authored
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- 28 Jun, 2017 1 commit
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Peter Eastman authored
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- 03 May, 2017 1 commit
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peastman authored
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- 06 Mar, 2017 1 commit
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peastman authored
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- 03 Mar, 2017 2 commits
- 16 Feb, 2017 1 commit
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Peter Eastman authored
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- 15 Feb, 2017 1 commit
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peastman authored
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- 26 Jan, 2017 1 commit
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Peter Eastman authored
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- 19 Jan, 2017 1 commit
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Andy Simmonett authored
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- 13 Jan, 2017 1 commit
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peastman authored
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- 19 Dec, 2016 3 commits
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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.
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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.
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Andy Simmonett authored
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- 13 Dec, 2016 1 commit
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peastman authored
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- 01 Dec, 2016 1 commit
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Peter Eastman authored
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- 18 Nov, 2016 3 commits
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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.
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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.
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Andy Simmonett authored
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- 22 Sep, 2016 2 commits
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Peter Eastman authored
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Peter Eastman authored
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- 15 Aug, 2016 1 commit
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peastman authored
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- 11 Aug, 2016 1 commit
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peastman authored
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- 10 Aug, 2016 2 commits
- 09 Aug, 2016 1 commit
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peastman authored
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- 29 Jul, 2016 1 commit
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Peter Eastman authored
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