Commits · 8f017de1d06bc9bfa54adbc0a113ce1c8c874439 · tsoc / openmm

03 Dec, 2009 1 commit
- 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
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
03 Nov, 2009 3 commits

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

fb249907
Added toggle for FreeEnergy plugin tests · 62433abd
Mark Friedrichs authored Nov 03, 2009

62433abd

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

12 Sep, 2009 1 commit
- Periodic box size is specified by System rather than NonbondedForce · 15811b7c
  Peter Eastman authored Sep 12, 2009
  
  15811b7c
25 Aug, 2009 1 commit
- Fixed build errors on GCC 4.3 · cc5c1492
  Peter Eastman authored Aug 25, 2009
  
  cc5c1492
21 Aug, 2009 1 commit
- Removed reference to OpenMMContext · 2eff991e
  Mark Friedrichs authored Aug 21, 2009
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Check dot product between Reference and Cuda forces 
Redid output
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  2eff991e
20 Aug, 2009 1 commit
- Mods required for Windows · 0a930401
  Mark Friedrichs authored Aug 20, 2009
  
  0a930401
19 Aug, 2009 1 commit
- Added tests based on parameter files · b04bb22c
  Mark Friedrichs authored Aug 19, 2009
  
  b04bb22c