- 10 Feb, 2010 2 commits
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Christopher Bruns authored
Turn default to ON for nightly building Cuda FreeEnergy plugin, since it is desired for pyopenmm release.
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Peter Eastman authored
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- 09 Feb, 2010 1 commit
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Christopher Bruns authored
Still doesn't build on windows, but might help with linux (todo next)
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- 08 Feb, 2010 1 commit
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Christopher Bruns authored
Cast exponent in pow() function to RealOpenMM, to avoid overload ambiguity error on Windows when RealOpenMM is defined as double.
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- 02 Feb, 2010 1 commit
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Mark Friedrichs authored
Associated code will be removed once confirmed deletions do not break builds
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- 18 Dec, 2009 2 commits
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Peter Eastman authored
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Peter Eastman authored
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- 16 Dec, 2009 1 commit
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John Chodera authored
Fixed uninitialized value problem with setting box vectors. This caused sporadic multithreading issues on Linux platforms.
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- 11 Dec, 2009 2 commits
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Peter Eastman authored
Use a consistent (and more accurate) value for electric constant everywhere. Also cleaned up handling of constants and units in various places.
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Peter Eastman authored
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- 04 Dec, 2009 2 commits
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Mark Friedrichs authored
Removed static variables in CudaFreeEnergyKernels.cpp Moved declaration of global feSim to within method where actually used in kCalculateNonbondedSoftcore.cu
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Christopher Bruns authored
windows export macro on ReferenceFreeEnergyKernelFactory, to avoid link error on TestReferenceGBVISoftcoreForce
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- 03 Dec, 2009 3 commits
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John Chodera authored
Replace Platform::getPlatform by Platform::getPlatformByName where necessary, due to recently changed interface.
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Mark Friedrichs authored
Removed cruft from Cmake file Modified the way platform is specified in TstFreeEnergyCudaUsingParameterFile.cpp
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Peter Eastman authored
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- 02 Dec, 2009 2 commits
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Christopher Bruns authored
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Christopher Bruns authored
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- 01 Dec, 2009 6 commits
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Christopher Bruns authored
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Peter Eastman authored
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Peter Eastman authored
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Christopher Bruns authored
(It still *fails*, but at least it is found)
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Christopher Bruns authored
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Christopher Bruns authored
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- 30 Nov, 2009 1 commit
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Christopher Bruns authored
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- 26 Nov, 2009 4 commits
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Christopher Bruns authored
Reorganized platform analysis in NML init method. Failed attempt to get OPENMM_PLUGIN_DIR working for NML test.
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Mark Friedrichs authored
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Mark Friedrichs authored
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Mark Friedrichs authored
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- 25 Nov, 2009 2 commits
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Christopher Bruns authored
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Christopher Bruns authored
Incorporate Normal Mode Langevin openmm code from Chris Sweet as a plugin. (compiles on windows, but no actual testing done)
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- 23 Nov, 2009 1 commit
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Mark Friedrichs authored
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- 20 Nov, 2009 1 commit
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Mark Friedrichs authored
removed some cruft
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- 19 Nov, 2009 3 commits
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Mark Friedrichs authored
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Mark Friedrichs authored
Fixed bug: was calling kReduceObcGbsaSoftcoreBornForces instead of kReduceGBVISoftcoreBornForces in GB/VI force calculation
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Mark Friedrichs authored
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- 18 Nov, 2009 4 commits
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Mark Friedrichs authored
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Mark Friedrichs authored
Mods to get Free energy plugin libs to compile on Windows; still problem w/ kCalculateLocalSoftcoreForces.cu and hence OpenMMFreeEnergyCuda lib
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Mark Friedrichs authored
Added #include <typeinfo> to see if it removes errors associated w/ std::bad_cast on Linux Ubuntu 4.3.2
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Mark Friedrichs authored
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- 17 Nov, 2009 1 commit
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Mark Friedrichs authored
Changed ReferenceFreeEnergyPlatform name to ReferenceFreeEnergy Removed references to ParameterFileName in GB/VI
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