Commits · 9500f3afc6f870ecbadfc5e6ab3679fe32b5ac7b · tsoc / openmm

04 Nov, 2015 1 commit
- Finished implementing CompoundIntegrator · 5fa6fbc1
  Peter Eastman authored Nov 04, 2015
  
  5fa6fbc1
27 Aug, 2015 1 commit
- Python 2/3 compatibility in single code base, plus python 3 testing on travis. · b7088b74
  peastman authored Aug 10, 2015
  
  b7088b74
20 Aug, 2015 1 commit
- Fixed an unnecessary exception in SETTLE code · 1342158e
  peastman authored Aug 20, 2015
  
  1342158e
25 Mar, 2015 1 commit
- Parallelized extraction of inverse matrix for CCMA · 787869c3
  peastman authored Mar 25, 2015
  
  787869c3
10 Jan, 2015 1 commit
- Change comments so that it does not reference generating seeds from the clock. · d422c306
  Jason Swails authored Jan 10, 2015
  
  d422c306
05 Jan, 2015 1 commit
- Attempt to move the implementation of separate osrngseed() calls for each · e04a7368
  Jason Swails authored Jan 05, 2015
```
Context into the platform rather than hacked into getRandomNumberSeed...

Someone please check this.
```
  e04a7368
02 Jun, 2014 1 commit
- Fixed bug when multiple virtual sites depend on the same particles (see bug 2019) · 496f469a
  peastman authored Jun 02, 2014
  
  496f469a
24 Apr, 2014 1 commit
- Created CUDA and OpenCL implementations of LocalCoordinatesSite · c88213f8
  peastman authored Apr 24, 2014
  
  c88213f8
01 Oct, 2013 1 commit
- Ignore constraints that connect two massless particles (feature request 1915) · 803faa81
  peastman authored Oct 01, 2013
  
  803faa81
25 Apr, 2013 1 commit
- Fixed bugs in AMD specific code for CCMA · 27777280
  Peter Eastman authored Apr 25, 2013
  
  27777280
12 Apr, 2013 2 commits
- Fixed errors in mixed precision mode · a106d7d1
  Peter Eastman authored Apr 12, 2013
  
  a106d7d1
- When computing kinetic energy, make sure the shifted velocities are... · 820a6baa
  Peter Eastman authored Apr 12, 2013
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When computing kinetic energy, make sure the shifted velocities are perpendicular to the constraints
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  820a6baa
08 Apr, 2013 1 commit
- Reduced memory use for random numbers, eliminated unnecessary calculation when... · 54b7eec9
  Peter Eastman authored Apr 08, 2013
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Reduced memory use for random numbers, eliminated unnecessary calculation when generating random numbers
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  54b7eec9
05 Apr, 2013 1 commit
- Improved performance of CCMA · c0a43bfc
  Peter Eastman authored Apr 05, 2013
  
  c0a43bfc
22 Mar, 2013 1 commit
- Merged 5.1Optimizations branch back to trunk · 93c467b2
  Peter Eastman authored Mar 22, 2013
  
  93c467b2
26 Feb, 2013 2 commits
- Forgot message on last commit. This fixes write/create checkpoint for systems without a RNG. · 29a301b4
  Yutong Zhao authored Feb 26, 2013
  
  29a301b4
- No commit message · eded2c6c
  Yutong Zhao authored Feb 26, 2013
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No commit message
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  eded2c6c
01 Nov, 2012 1 commit
- Fixed lots of bugs found by mixed/double precision test cases · 490cc912
  Peter Eastman authored Nov 01, 2012
  
  490cc912
25 Oct, 2012 1 commit
- Kinetic energy is computed by the Integrator so it can adjust for leapfrog displacements · 925b00ec
  Peter Eastman authored Oct 25, 2012
  
  925b00ec
17 Oct, 2012 2 commits
- Finished implementing double precision for OpenCL · 59f8cf87
  Peter Eastman authored Oct 17, 2012
  
  59f8cf87
- Continuing to implement double precision in OpenCL · c8dac206
  Peter Eastman authored Oct 17, 2012
  
  c8dac206
16 Oct, 2012 1 commit
- Beginnings of mixed/double precision support in OpenCL · 8d6a2a01
  Peter Eastman authored Oct 16, 2012
  
  8d6a2a01
10 Oct, 2012 1 commit

OpenCLArray is no longer templatized and doesn't provide a host buffer. This... · 1107aa83

Peter Eastman authored Oct 10, 2012

OpenCLArray is no longer templatized and doesn't provide a host buffer.  This is in preparation for adding mixed/double precision support.

1107aa83

27 Jun, 2012 1 commit
- Minor cleanup and bug fixes · 0a850783
  Peter Eastman authored Jun 27, 2012
  
  0a850783
11 May, 2012 2 commits
- Fixed bugs in checkpointing · fcdba25c
  Peter Eastman authored May 11, 2012
  
  fcdba25c
- Implemented checkpointing · 188bf2ef
  Peter Eastman authored May 11, 2012
  
  188bf2ef
25 Jan, 2012 1 commit
- OpenCL implementation of virtual sites · 94ecc958
  Peter Eastman authored Jan 25, 2012
  
  94ecc958
11 Jan, 2012 1 commit
- Continuing to implement OpenCL CustomIntegrator: added velocity constraints... · 12c95e78
  Peter Eastman authored Jan 11, 2012
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Continuing to implement OpenCL CustomIntegrator: added velocity constraints (not yet fully debugged)
```
  12c95e78
22 Sep, 2011 1 commit
- Optimizations to CCMA · 82f9a867
  Peter Eastman authored Sep 22, 2011
  
  82f9a867
18 Aug, 2011 1 commit
- Fixed bugs in OpenCL RPMD · 7f1da383
  Peter Eastman authored Aug 18, 2011
  
  7f1da383
09 Aug, 2011 1 commit
- Fixed bugs that caused constraints to fail when some were implemented with... · 192b5c6b
  Peter Eastman authored Aug 09, 2011
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Fixed bugs that caused constraints to fail when some were implemented with CCMA and some with a different method
```
  192b5c6b
15 Jul, 2011 1 commit
- Fixed bug in identifying shake clusters · c14b0b8e
  Peter Eastman authored Jul 15, 2011
  
  c14b0b8e
07 Jul, 2011 1 commit
- Optimized CCMA · d98bd6b0
  Peter Eastman authored Jul 07, 2011
  
  d98bd6b0
28 Apr, 2011 1 commit
- Added pthreads library for Windows. Fixed other errors and warnings under Windows. · cb75edd4
  Peter Eastman authored Apr 28, 2011
  
  cb75edd4
01 Jun, 2010 1 commit
- Fixed a problem with numerical precision that sometimes prevented SHAKE clusters being recognized · 94a151b1
  Peter Eastman authored Jun 01, 2010
  
  94a151b1
22 May, 2010 1 commit
- Fixed some compilation warnings · 729bcde9
  Peter Eastman authored May 22, 2010
  
  729bcde9
26 Apr, 2010 1 commit
- Optimized OpenCL version of CCMA · 62a83f80
  Peter Eastman authored Apr 26, 2010
  
  62a83f80
10 Feb, 2010 1 commit
- Added an include that was required by some compilers · 7443ceac
  Peter Eastman authored Feb 10, 2010
  
  7443ceac
06 Feb, 2010 1 commit
- Implemented CCMA for OpenCL platform · 74c3def4
  Peter Eastman authored Feb 06, 2010
  
  74c3def4
12 Jan, 2010 1 commit
- OpenCL kernels are now stored into a C++ class at build time rather than... · 6bbef600
  Peter Eastman authored Jan 12, 2010
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OpenCL kernels are now stored into a C++ class at build time rather than installing them as text files.
```
  6bbef600