Commits · 065e084b563ee90653b468662f27fb34b19b94be · tsoc / openmm

03 Dec, 2009 2 commits
- Replace Platform::getPlatform by Platform::getPlatformByName where necessary,... · 065e084b
  John Chodera authored Dec 03, 2009
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Replace Platform::getPlatform by Platform::getPlatformByName where necessary, due to recently changed interface.
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  065e084b
- Modified softcore equation to conform w/ Shirts and Pande, JCP 122:134508, 2005. · 8f017de1
  Mark Friedrichs authored Dec 03, 2009
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Removed cruft from Cmake file
Modified the way platform is specified in TstFreeEnergyCudaUsingParameterFile.cpp
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  8f017de1
20 Nov, 2009 1 commit
- bornRadiusScaleFactors were not included in second GB/VI force loop · ab09b522
  Mark Friedrichs authored Nov 20, 2009
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removed some cruft
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  ab09b522
19 Nov, 2009 2 commits
- Inactivated static tests · 8428a88f
  Mark Friedrichs authored Nov 19, 2009
  
  8428a88f
- Activated static tests · d80ba38f
  Mark Friedrichs authored Nov 19, 2009
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Fixed bug: was calling kReduceObcGbsaSoftcoreBornForces instead of kReduceGBVISoftcoreBornForces in GB/VI force calculation
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  d80ba38f
17 Nov, 2009 1 commit
- Units of nonPolarPrefactor are now kJ/mol/nm^2 (were kcal/mol/A^2) · fd767c3d
  Mark Friedrichs authored Nov 17, 2009
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Changed ReferenceFreeEnergyPlatform name to ReferenceFreeEnergy
Removed references to ParameterFileName in GB/VI
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  fd767c3d
06 Nov, 2009 1 commit
- Added TestReferenceGBVISoftcoreForce and repaired TestCudaGBVISoftcoreForce · 50f8b9fa
  Mark Friedrichs authored Nov 06, 2009
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Removed print cruft
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  50f8b9fa
03 Nov, 2009 1 commit

Mark Friedrichs authored Nov 03, 2009

Free energy plugin added
Plugin will not run w/ Obc or GB/VI forces unless line 2004 of gpu.cpp (gpu->sim.totalNonbondOutputBuffers = 2*gpu->sim.nonbondOutputBuffers;) is commented in -- working on removing this constraint
Also unit tests for GB/VI currently fail

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