- 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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- 13 Jul, 2018 1 commit
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Peter Eastman authored
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- 12 Jul, 2018 1 commit
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Peter Eastman authored
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- 29 May, 2018 1 commit
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peastman authored
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- 02 Feb, 2018 1 commit
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Peter Eastman authored
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- 07 Feb, 2017 1 commit
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Peter Eastman authored
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- 26 Jan, 2017 1 commit
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Peter Eastman authored
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- 25 Jan, 2017 1 commit
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Peter Eastman authored
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- 13 May, 2016 1 commit
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Peter Eastman authored
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- 11 May, 2016 1 commit
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Peter Eastman authored
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- 29 Mar, 2016 1 commit
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Peter Eastman authored
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- 11 Dec, 2015 1 commit
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peastman authored
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- 05 Nov, 2015 1 commit
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Peter Eastman authored
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- 02 Oct, 2015 1 commit
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Peter Eastman authored
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- 03 Jun, 2015 1 commit
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peastman authored
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- 14 Jan, 2015 1 commit
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Peter Eastman authored
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- 06 Jan, 2015 1 commit
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Peter Eastman authored
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- 28 Jun, 2013 1 commit
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peastman authored
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- 21 Jun, 2013 1 commit
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peastman authored
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- 22 Mar, 2013 2 commits
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Peter Eastman authored
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Peter Eastman authored
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- 13 Jan, 2013 1 commit
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Yutong Zhao authored
Fixed potential energy discrepancies in large systems between CUDA and Reference platform. The energy calculation now uses the same method as that of reciprocalConvolution so it mirrors the reference implementation. OpenCL is fine.
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- 14 Dec, 2012 1 commit
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Peter Eastman authored
When converting to fixed point, multiply by 0x100000000 instead of 0xFFFFFFFF. This should be (very very slightly) more accurate, since its reciprocal can be exactly represented in floating point.
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- 01 Nov, 2012 1 commit
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Peter Eastman authored
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- 28 Sep, 2012 1 commit
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Peter Eastman authored
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- 11 Sep, 2012 1 commit
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Peter Eastman authored
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- 10 Sep, 2012 1 commit
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Yutong Zhao authored
Committing FFTWs to work with complex conjugate arrays. Decoupled energy and force calculation into two separate kernels.
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- 06 Jul, 2012 1 commit
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Peter Eastman authored
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- 15 Jun, 2012 1 commit
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Peter Eastman authored
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