Commits · e1f8c0b326b93a31d12f35794cf31dc435802f5a · tsoc / openmm

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12 Jul, 2013 1 commit
- Fixed ACE and NME groups for modeller. · e1f8c0b3
  Lee-Ping Wang authored Jul 11, 2013
  
  e1f8c0b3
08 Jul, 2013 3 commits
- Merge pull request #46 from peastman/master · 0e5073cf
  Yutong Zhao authored Jul 08, 2013
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Workaround for CUDA bug: only enable shuffle optimization on CUDA 5.5 or later
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  0e5073cf
- Only enable shuffle optimization on CUDA 5.5 or later · b8b00973
  peastman authored Jul 08, 2013
  
  b8b00973
- Merge pull request #44 from peastman/gle · a950d697
  peastman authored Jul 08, 2013
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Fixed bugs in handling of random numbers in CustomIntegrator (see bug 18...
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  a950d697
05 Jul, 2013 6 commits
- More bug fixes to handling of random numbers by CustomIntegrator · 9c04fe2b
  peastman authored Jul 05, 2013
  
  9c04fe2b
- Further cleanup to handling of random numbers by CustomIntegrator · 905ed7b1
  peastman authored Jul 05, 2013
  
  905ed7b1
- Fixed bugs in handling of random numbers in CustomIntegrator (see bug 1883). · cc279e94
  peastman authored Jul 05, 2013
  
  cc279e94
- Merge pull request #38 from peastman/master · 7844aa09
  peastman authored Jul 05, 2013
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Fixed a bug in expression parser
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  7844aa09
- Merge branch 'master' of https://github.com/SimTk/openmm · 7ba1a10c
  Peter Eastman authored Jul 05, 2013
  
  7ba1a10c
- Merge pull request #39 from rmcgibbo/numpy-compatibility · 7253aca3
  peastman authored Jul 05, 2013
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Improve numpy compatability
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  7253aca3
04 Jul, 2013 1 commit
- one more change to the numpy code. last commit was bad · 9349f496
  Robert McGibbon authored Jul 03, 2013
  
  9349f496
03 Jul, 2013 5 commits
- Merge pull request #40 from rmcgibbo/swigregister · d89beb8c
  peastman authored Jul 03, 2013
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Add an __all__ to openmm.py so that XXX_swigregister functions don't get imported into python namespace
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  d89beb8c
- Add an __all__ to openmm.py so that XXX_swigregister functions don't get imported · bd232057
  Robert McGibbon authored Jul 03, 2013
  
  bd232057
- move after the unitstrip · 196d01be
  Robert McGibbon authored Jul 03, 2013
  
  196d01be
- Expression parser tolerates a + in front of an exponent · c698141a
  peastman authored Jul 03, 2013
  
  c698141a
- convert numpy arrays to lists in stripUnits · b4607862
  Robert McGibbon authored Jul 03, 2013
  
  b4607862
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 2 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