Commits · ab09b5228010ebca852da7ff00c9280d07474828 · tsoc / openmm

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 3 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
- Missing include file · 8fc504ed
  Mark Friedrichs authored Nov 19, 2009
  
  8fc504ed
18 Nov, 2009 4 commits
- Added extern' to SetCalculateLocalSoftcoreGpuSim definition · e6bd8433
  Mark Friedrichs authored Nov 18, 2009
  
  e6bd8433
- Mods to get Free energy plugin libs to compile on Windows; still problem w/... · 98c26853
  Mark Friedrichs authored Nov 18, 2009
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Mods to get Free energy plugin libs to compile on Windows; still problem w/ kCalculateLocalSoftcoreForces.cu
and hence OpenMMFreeEnergyCuda lib
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  98c26853
- Added #include <typeinfo> to see if it removes errors associated w/... · 9535bef7
  Mark Friedrichs authored Nov 18, 2009
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Added #include <typeinfo> to see if it removes errors associated w/ std::bad_cast on Linux Ubuntu 4.3.2
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  9535bef7
- Removed reference to cudaKernels.h · 7ca951d1
  Mark Friedrichs authored Nov 18, 2009
  
  7ca951d1
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
12 Nov, 2009 1 commit
- gpuSetObcSoftcoreParameters was not returning GpuObcGbsaSoftcore reference · 45cbddce
  Mark Friedrichs authored Nov 12, 2009
  
  45cbddce
11 Nov, 2009 1 commit
- Mods to remove requirement that nonbonded force buffer size should be doubled for GB/VI and OBC · 7b89b1bf
  Mark Friedrichs authored Nov 11, 2009
  
  7b89b1bf
10 Nov, 2009 1 commit
- Added missing kReduceObcGbsaSoftcoreBornForces · f3aa6be9
  Mark Friedrichs authored Nov 10, 2009
  
  f3aa6be9
09 Nov, 2009 3 commits
- Added ReferenceFreeEnergyPlatform & CudaFreeEnergyPlatform · 6d1814ac
  Mark Friedrichs authored Nov 09, 2009
  
  6d1814ac
- NonPolarPrefactor for GBSA OBC was missing for CudaPlatform · 0d42a187
  Mark Friedrichs authored Nov 09, 2009
  
  0d42a187
- Softcore factor multiplying LJ eps is now lambda^4 instead of lambda^1 · c9e927a5
  Mark Friedrichs authored Nov 09, 2009
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Removed references to softCoreLJLambda in NonbondedSoftcoreForce
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  c9e927a5
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 3 commits

Fixes to make Windows happier · fb249907
Mark Friedrichs authored Nov 03, 2009

fb249907
Removed annoying message · bdc4754a
Mark Friedrichs authored Nov 03, 2009

bdc4754a

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

7a36f461