Commits · bd232057c475b9520fe5d965f55039a61a79d273 · tsoc / openmm

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03 Jul, 2013 1 commit
- Add an __all__ to openmm.py so that XXX_swigregister functions don't get imported · bd232057
  Robert McGibbon authored Jul 03, 2013
  
  bd232057
01 Jul, 2013 4 commits
- Merge pull request #36 from peastman/master · 73f7c14e
  Yutong Zhao authored Jul 01, 2013
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Fixed an error when calling acos()
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  73f7c14e
- Fixed bug in calling acos() function. · f8dd519c
  peastman authored Jul 01, 2013
  
  f8dd519c
- Merge pull request #32 from peastman/pme · b1d621b3
  Yutong Zhao authored Jul 01, 2013
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Created CPU implementation of PME
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  b1d621b3
- Merge pull request #33 from peastman/master · cce1ca81
  Yutong Zhao authored Jul 01, 2013
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Disable reaction field when using implicit solvent
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  cce1ca81
28 Jun, 2013 3 commits
- Disable reaction field when using implicit solvent (see bug 1881) · b63835e4
  peastman authored Jun 28, 2013
  
  b63835e4
- If FFTW is not found, default to not building the PME plugin. · 794ab9a7
  peastman authored Jun 28, 2013
  
  794ab9a7
- CPU FFT selects grid dimensions that can be handled efficiently. Also lots of minor cleanup. · 9e74c183
  peastman authored Jun 28, 2013
  
  9e74c183
27 Jun, 2013 4 commits
- OpenCL platform can use the CPU based PME · f2548616
  peastman authored Jun 27, 2013
  
  f2548616
- Created a dedicated test case for CPU based PME · 3628d973
  peastman authored Jun 27, 2013
  
  3628d973
- Created platform property for specifying whether to use the CPU based PME · d942ac2f
  peastman authored Jun 27, 2013
  
  d942ac2f
- Removed AVX code, since it had very little effect on performance and would... · 8ed07b6f
  peastman authored Jun 27, 2013
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Removed AVX code, since it had very little effect on performance and would have required a more complicated build process.  Also worked around a compilation error with clang.
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  8ed07b6f
26 Jun, 2013 2 commits
- Further optimizations to CPU based PME · e249751c
  peastman authored Jun 26, 2013
  
  e249751c
- Bug fixes and minor optimizations · 041f973f
  peastman authored Jun 26, 2013
  
  041f973f
25 Jun, 2013 3 commits
- Merge pull request #31 from peastman/master · d952c8ad
  Yutong Zhao authored Jun 25, 2013
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Improved energy conservation in mixed precision mode
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  d952c8ad
- Improved accuracy of SETTLE in mixed precision · 634a2139
  peastman authored Jun 25, 2013
  
  634a2139
- Created AVX version of charge spreading. Also fixed incorrect energy computation. · f623f01a
  peastman authored Jun 25, 2013
  
  f623f01a
24 Jun, 2013 6 commits
- Optimized reciprocal space convolution by caching scale factors · dcfd5c02
  peastman authored Jun 24, 2013
  
  dcfd5c02
- Fixed compilation errors on Linux · 06fa0896
  peastman authored Jun 24, 2013
  
  06fa0896
- Merge branch 'pme' of https://github.com/peastman/openmm into pme · efee2f86
  Peter authored Jun 24, 2013
  
  efee2f86
- File missed in last checkin · 4eb72132
  peastman authored Jun 24, 2013
  
  4eb72132
- Merge branch 'pme' of https://github.com/peastman/openmm into pme · 68f8aed8
  Peter authored Jun 24, 2013
  
  68f8aed8
- Moved CPU based PME to a separate plugin · 5e0b0e3a
  peastman authored Jun 24, 2013
  
  5e0b0e3a
21 Jun, 2013 3 commits
- Connected CPU based PME to CUDA platform · 932a61b6
  peastman authored Jun 21, 2013
  
  932a61b6
- Fixed threading problems in CPU based PME · 56c071cc
  peastman authored Jun 21, 2013
  
  56c071cc
- Merge pull request #27 from jlmaccal/fix-sysroot · ff8edf2a
  peastman authored Jun 21, 2013
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Fix hardcode SYSROOT on mac.
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  ff8edf2a
20 Jun, 2013 1 commit
- Continuing to implement CPU based PME · 823ad165
  peastman authored Jun 20, 2013
  
  823ad165
19 Jun, 2013 1 commit
- Parallelized charge spreading for CPU based PME. · 684ba725
  peastman authored Jun 19, 2013
  
  684ba725
18 Jun, 2013 1 commit
- Parallelized the reciprocal convolution and force interpolation. · 58e0996f
  peastman authored Jun 18, 2013
  
  58e0996f
17 Jun, 2013 1 commit
- Optimizations and bug fixes to CPU based PME · 54a93542
  peastman authored Jun 17, 2013
  
  54a93542
14 Jun, 2013 1 commit
- Continuing to implement CPU based PME · cf1070b6
  peastman authored Jun 14, 2013
  
  cf1070b6
13 Jun, 2013 6 commits
- Merge pull request #24 from peastman/master · 9d03dbb4
  Yutong Zhao authored Jun 13, 2013
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Various bug fixes and code cleanup
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  9d03dbb4
- Fixed bugs in addExtraParticles() · 84acc13d
  peastman authored Jun 13, 2013
  
  84acc13d
- Python wrapper for getVirtualSite() returns the correct subclass · ca74ebb8
  peastman authored Jun 13, 2013
  
  ca74ebb8
- Merge branch 'master' of https://github.com/SimTk/openmm · 82036a8c
  Peter Eastman authored Jun 13, 2013
  
  82036a8c
- Began implementing CPU based PME · 484472ca
  peastman authored Jun 13, 2013
  
  484472ca
- Remove hardcoded osx sysroot · 960d2010
  Justin MacCallum authored Jun 12, 2013
  
  960d2010
12 Jun, 2013 3 commits
- Merge pull request #20 from rmcgibbo/pdb-overflow · 5f144c2c
  peastman authored Jun 12, 2013
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Avoid writing malformed PDBs when the positions are too large.
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  5f144c2c
- change error · b4c52477
  Robert McGibbon authored Jun 12, 2013
  
  b4c52477
- fix negative sign issue, and gracefully degrade precision by lopping off decimal places · 58786bc5
  Robert McGibbon authored Jun 12, 2013
  
  58786bc5