Commits · 475f52cb0c298ccedb314fcf839b5c92cc9f4f1c · tsoc / openmm

21 Jan, 2011 1 commit
- Fix for torsion torsion initialization · 475f52cb
  Mark Friedrichs authored Jan 21, 2011
  
  475f52cb
20 Jan, 2011 3 commits
- Mods to output of forces · 0d1d98ce
  Mark Friedrichs authored Jan 20, 2011
  
  0d1d98ce
- Warp/non-warp calls were reversed in kCalculateAmoebaCudaKirkwood · 132a94bc
  Mark Friedrichs authored Jan 20, 2011
  
  132a94bc
- Fixed compilation error · 07f8d5ce
  Peter Eastman authored Jan 20, 2011
  
  07f8d5ce
19 Jan, 2011 1 commit
- Fix for Linux debug build · dfe1f798
  Mark Friedrichs authored Jan 19, 2011
  
  dfe1f798
18 Jan, 2011 3 commits
- Fixed problems on compute level 1.2 GPUs · 81cd9f5f
  Peter Eastman authored Jan 18, 2011
  
  81cd9f5f
- Remove install of SerializationNode.h SerializationProxy.h XmlSerializer.h · ff5f5d5a
  Mark Friedrichs authored Jan 18, 2011
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Moved installation of lib file to plugin directory 
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  ff5f5d5a
- Remove install of SerializationNode.h SerializationProxy.h and XmlSerializer.h · 5499544f
  Mark Friedrichs authored Jan 18, 2011
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Move install of AmoebaSerialization lib to plugin directory
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  5499544f
14 Jan, 2011 1 commit
- Mods to get compilation on Windows · 56e573e7
  Mark Friedrichs authored Jan 14, 2011
  
  56e573e7
13 Jan, 2011 2 commits
- Fixed bug in evaluating tabulated functions · 3c16ceff
  Peter Eastman authored Jan 13, 2011
  
  3c16ceff
- Adding wrappers · a6370f58
  Mark Friedrichs authored Jan 13, 2011
  
  a6370f58
11 Jan, 2011 1 commit
- edit/add AMOEBA serialization proxies · 1877eb67
  Mark Friedrichs authored Jan 11, 2011
  
  1877eb67
10 Jan, 2011 4 commits
- Rename file · 67971bf4
  Mark Friedrichs authored Jan 10, 2011
  
  67971bf4
- More serialization proxies · cf3d54fc
  Mark Friedrichs authored Jan 10, 2011
  
  cf3d54fc
- More serialization proxies and associated tests · 3c3df452
  Mark Friedrichs authored Jan 10, 2011
  
  3c3df452
- Bug fix when running on CPU · b549b66f
  Peter Eastman authored Jan 10, 2011
  
  b549b66f
07 Jan, 2011 2 commits
- Initial serialization proxies for Amoeba · 217b45d3
  Mark Friedrichs authored Jan 07, 2011
  
  217b45d3
- Renamed OpenMMAmoeba,h to AmoebaOpenMM for consistency w/ other plugin · b90e80ff
  Mark Friedrichs authored Jan 07, 2011
  
  b90e80ff
06 Jan, 2011 1 commit
- Set enum values -- needed for pyopenmm(?) · 8928a337
  Mark Friedrichs authored Jan 06, 2011
  
  8928a337
05 Jan, 2011 4 commits
- Moved AMOEBA include files to plugins/amoeba/openmmapi/include/openmm to be... · 4c87fcab
  Mark Friedrichs authored Jan 05, 2011
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Moved AMOEBA include files to plugins/amoeba/openmmapi/include/openmm to be consistent w/ outlay other plugins, ...
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  4c87fcab
- Fixed bug in direct PME · 4d763c4d
  Mark Friedrichs authored Jan 05, 2011
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Added diagnostics for handling reorder of atoms
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  4d763c4d
- Change to device selection code suggested by Mike Houston · 8b8defe8
  Peter Eastman authored Jan 05, 2011
  
  8b8defe8
- Fixed a bus error when the neighbor list size changes · 81cc37f3
  Peter Eastman authored Jan 05, 2011
  
  81cc37f3
04 Jan, 2011 2 commits
- Updated Amoeba plugin based on refactoring of reference platform · 93900ab2
  Peter Eastman authored Jan 04, 2011
  
  93900ab2
- Continuing refactoring of the reference platform · c27f5d1f
  Peter Eastman authored Jan 04, 2011
  
  c27f5d1f
03 Jan, 2011 1 commit
- First stage of a refactoring to clean up the reference platform · 0843c5f3
  Peter Eastman authored Jan 03, 2011
  
  0843c5f3
14 Dec, 2010 1 commit
- Added missing N2ByWarp calls · bacc1eff
  Mark Friedrichs authored Dec 14, 2010
  
  bacc1eff
13 Dec, 2010 1 commit
- Debye constant was set for kcal/A units; updated to kJ/nm units · ce0cc4e0
  Mark Friedrichs authored Dec 13, 2010
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Bug in Urey-Bradley force calculation fixed
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  ce0cc4e0
10 Dec, 2010 1 commit
- Fixed bug in Vdw w/o cutoffs if bOutputBufferPerWarp is set · 1b5ee8f9
  Mark Friedrichs authored Dec 10, 2010
  
  1b5ee8f9
04 Dec, 2010 1 commit
- Eliminated local memory bank conflicts · db8a55b3
  Peter Eastman authored Dec 04, 2010
  
  db8a55b3
02 Dec, 2010 1 commit
- Added torque mapping code (untested) · 72a8bb80
  Mark Friedrichs authored Dec 02, 2010
  
  72a8bb80
20 Nov, 2010 1 commit
- Adding z-bisect, 3-fold and z-only · 8b005aac
  Mark Friedrichs authored Nov 20, 2010
  
  8b005aac
19 Nov, 2010 1 commit
- Decouple multipole & vdw cutoff · 0d78f22f
  Mark Friedrichs authored Nov 19, 2010
  
  0d78f22f
18 Nov, 2010 1 commit
- Added checkChiral for chiral systems (Reference/Cuda) · 09fb3811
  Mark Friedrichs authored Nov 18, 2010
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Added support for missing axis types (Cuda only)
Removed rotationMatrix
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  09fb3811
17 Nov, 2010 1 commit
- Created CustomGBForce kernels optimized for CPU. Fixed bugs in CPU GBSA kernels. · 562cfb39
  Peter Eastman authored Nov 17, 2010
  
  562cfb39
10 Nov, 2010 3 commits
- Mods for Urey-Bradley · cbfff447
  Mark Friedrichs authored Nov 10, 2010
  
  cbfff447
- Reference code for Urey-Bradley · d1b954c7
  Mark Friedrichs authored Nov 10, 2010
  
  d1b954c7
- Added Urey-Bradley term · 3405e1cb
  Mark Friedrichs authored Nov 10, 2010
  
  3405e1cb
30 Oct, 2010 1 commit
- Created GBSA kernels optimized for CPU · 38a60fbf
  Peter Eastman authored Oct 30, 2010
  
  38a60fbf
28 Oct, 2010 1 commit
- Fixed test cases that were overly strict · d28df828
  Peter Eastman authored Oct 28, 2010
  
  d28df828