- 01 Mar, 2022 1 commit
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Peter Eastman authored
* DrudeLangevinIntegrator has getSystemTemperature() * DrudeNoseHooverIntegrator has getSystemTemperature() * StateDataReporter reports system temperature for Drude systems * Fixed incorrect return type
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- 16 Sep, 2021 1 commit
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Peter Eastman authored
* Allow querying current step count * Fixed error building Python wrapper
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- 04 Mar, 2021 1 commit
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Peter Eastman authored
* Replaced several AMOEBA bonded forces with custom forces * Deleted obsolete AMOEBA forces * Replaced AmoebaPiTorsionForce with custom force
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- 06 Feb, 2021 1 commit
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Peter Eastman authored
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- 01 Jul, 2020 1 commit
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Peter Eastman authored
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- 06 May, 2020 1 commit
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peastman authored
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- 04 May, 2020 1 commit
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Andy Simmonett authored
* Convert Nose-Hoover into LF middle scheme by copying NH kernels * Rebrand VelocityVerletIntegrator as NoseHooverIntegrator * Consolidate NH tests * NoseHooverChainKernel begone * Make Windows builds happy * Add missing header for Windows build * Fix mistake in CommonKernels header * Add 6th Yoshida-Suzuki and make it the default
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- 27 Feb, 2020 1 commit
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Andy Simmonett authored
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- 15 Nov, 2019 1 commit
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Andy Simmonett authored
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- 12 Nov, 2019 1 commit
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Andy Simmonett authored
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- 04 Nov, 2019 1 commit
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Andy Simmonett authored
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- 01 Nov, 2019 2 commits
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Andy Simmonett authored
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Andy Simmonett authored
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- 24 Oct, 2019 3 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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- 30 Sep, 2019 1 commit
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peastman authored
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- 10 Sep, 2019 1 commit
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peastman authored
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- 19 Aug, 2019 1 commit
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Michael Schnieders authored
Fixed units in swigInputConfig.py for new Alchemical AMOEBA vdW methods exposed in the OpenMM API; implemented the getDefaultParameters() on the AmoebaVdwForceImpl to return 1.0 for AmoebaVdwAlpha; Use AmoebaVdwForce::Lambda() to refer to this parameter rather than the String AmoebaVdwAlpha
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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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- 16 Mar, 2018 1 commit
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peastman authored
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- 23 Jan, 2018 1 commit
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Peter Eastman authored
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- 25 Aug, 2017 1 commit
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peastman authored
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- 09 Aug, 2017 1 commit
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peastman authored
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- 08 Aug, 2017 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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- 19 Jun, 2017 1 commit
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Peter Eastman authored
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- 16 Jun, 2017 1 commit
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Peter Eastman authored
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- 22 Feb, 2017 1 commit
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peastman authored
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- 29 Apr, 2016 1 commit
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peastman authored
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- 03 Feb, 2016 1 commit
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Saurabh Belsare authored
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- 02 Feb, 2016 1 commit
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Saurabh Belsare authored
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- 19 Dec, 2015 1 commit
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Peter Eastman authored
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- 19 Nov, 2015 1 commit
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Peter Eastman authored
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- 17 Nov, 2015 1 commit
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Philip_Tzou authored
apparently SWIG typemaps maps Python's list but not set with std::set. Instead, Python's `set` is mapped with `std::unordered_set`. The original code of `swigInputBuilder.py` is kindly in a mess. Too much lines in a single method `writeMethods` which causes debug becomes difficult. Also there are a lot of warnings about [PEP8](https://www.python.org/dev/peps/pep-0008/). A refactoring in the future may be a good idea.
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- 04 Nov, 2015 1 commit
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Peter Eastman authored
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- 03 Nov, 2015 1 commit
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Peter Eastman authored
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- 06 Oct, 2015 1 commit
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peastman authored
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- 01 Oct, 2015 1 commit
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Jason Swails authored
Now that I have my head on straight, that is.
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- 29 Sep, 2015 1 commit
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Jason Swails authored
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