- 07 Nov, 2019 1 commit
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Andy Simmonett authored
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- 24 Oct, 2019 7 commits
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Andy Simmonett authored
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Andy Simmonett authored
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Andy Simmonett authored
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Andy Simmonett authored
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Andy Simmonett authored
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Andy Simmonett authored
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Andy Simmonett authored
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- 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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- 05 Mar, 2019 1 commit
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peastman authored
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- 22 Jan, 2019 2 commits
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Yutong Zhao authored
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Yutong Zhao authored
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- 23 Jul, 2018 2 commits
- 17 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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- 27 Apr, 2018 1 commit
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peastman authored
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- 24 Jan, 2018 1 commit
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Peter Eastman authored
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- 23 Jan, 2018 1 commit
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peastman authored
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- 22 Jan, 2018 1 commit
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peastman authored
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- 14 Jul, 2017 1 commit
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peastman authored
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- 03 Jul, 2017 1 commit
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peastman authored
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- 08 Jun, 2017 1 commit
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peastman authored
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- 25 May, 2017 1 commit
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peastman authored
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- 18 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 1 commit
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peastman authored
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- 15 Feb, 2017 1 commit
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peastman authored
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- 13 Jan, 2017 1 commit
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peastman authored
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- 19 Dec, 2016 2 commits
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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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- 01 Dec, 2016 1 commit
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Peter Eastman authored
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- 18 Nov, 2016 2 commits
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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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- 11 Oct, 2016 1 commit
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Peter Eastman authored
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- 11 Aug, 2016 1 commit
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peastman authored
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- 09 Aug, 2016 1 commit
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peastman authored
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- 25 Jul, 2016 1 commit
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peastman authored
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- 13 Jul, 2016 1 commit
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peastman authored
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- 12 Jul, 2016 1 commit
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peastman authored
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