- 15 Jul, 2025 1 commit
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Yannick Lemke authored
Fixes #5001. Signed-off-by:Yannick Lemke <yannick.lemke@posteo.de>
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- 06 Sep, 2024 1 commit
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Peter Eastman authored
* Optimize CustomNonbondedForce.updateParametersInContext() * Optimized uploading changed values to GPU * Optimized updateParametersInContext() for lots of bonded forces * Optimized updateParametersInContext() for CustomExternalForce * Optimized updateParametersInContext() for NonbondedForce * Code changes for HIP platform
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- 27 Jan, 2022 1 commit
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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
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- 30 Sep, 2021 1 commit
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Peter Eastman authored
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- 24 Oct, 2019 1 commit
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Frazer Leslie Clews authored
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- 07 Apr, 2017 1 commit
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Peter Eastman authored
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- 06 Mar, 2017 1 commit
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peastman authored
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- 06 Jul, 2016 1 commit
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peastman authored
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- 29 Jun, 2016 1 commit
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peastman authored
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- 31 Oct, 2015 1 commit
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John Chodera (MSKCC) authored
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- 29 Oct, 2015 1 commit
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Robert McGibbon authored
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- 17 Jul, 2014 1 commit
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Jason Swails authored
- Don't make a Copy method on FunctionInfo - Have the Copy() methods on the TabulatedFunction subclasses return a pointer
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- 16 Jul, 2014 2 commits
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Jason Swails authored
necessitated creating a Copy method to do that on TabulatedFunction classes.
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Jason Swails authored
segfaults when you use the long-range dispersion correction with the CustomNonbondedForce if the force uses TabulatedFunction objects. Basically, it prevents the copy from taking ownership (and deleting) the functions in its destructor. The use cases for CustomNonbondedForce copying currently is to recompute the long-range prefactor if the parameters change (so the CustomNonbondedForceImpl kernels need a copy of the Force object). Doing a full (deep) copy would be a bit slower (although would only need to be paid once for each CustomNonbondedForce object being used).
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- 10 Jun, 2014 2 commits
- 31 Jan, 2014 1 commit
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peastman authored
Renamed methods for dealing with TabulatedFunctions to avoid problems in wrapper APIs. Also fixed a few bugs.
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- 27 Jan, 2014 1 commit
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peastman authored
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- 23 Jan, 2014 2 commits
- 13 Aug, 2013 1 commit
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peastman authored
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- 05 Aug, 2013 1 commit
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peastman authored
Created API and reference implementation of restricting CustomNonbondedForce to selected interaction groups
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- 03 May, 2013 1 commit
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Peter Eastman authored
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- 15 Apr, 2013 1 commit
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Yutong Zhao authored
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- 18 Oct, 2012 2 commits
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Lee-Ping Wang authored
CustomNonbondedForce.cpp, CudaNonbondedUtilities.cpp and CudaKernels.cpp are now fully reverted to 3478.
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Lee-Ping Wang authored
LPW attempted bugfixes: (1) Changed unit multipliers in AmoebaVdwForce::getParticleParameters (2) Sorted vectors in exclusionLists so it agrees with atomExclusions
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- 07 Jun, 2012 1 commit
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Peter Eastman authored
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- 31 Jan, 2012 1 commit
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Peter Eastman authored
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- 11 Oct, 2010 1 commit
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Peter Eastman authored
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- 17 Nov, 2009 1 commit
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Peter Eastman authored
Redesigned CustomNonbondedForce to eliminate combining rules and allow the expression to directly use parameters for individual particles.
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- 12 Sep, 2009 1 commit
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Peter Eastman authored
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- 20 Aug, 2009 1 commit
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Peter Eastman authored
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- 03 Aug, 2009 1 commit
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Peter Eastman authored
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- 30 Jul, 2009 1 commit
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Peter Eastman authored
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- 29 Jul, 2009 1 commit
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Peter Eastman authored
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