Commits · 9385f81f85c29034d3813b7e73bc78a6d2230c68 · tsoc / openmm

06 May, 2013 3 commits
- Implemented Lennard-Jones switching function for CUDA and OpenCL · 9385f81f
  Peter Eastman authored May 06, 2013
  
  9385f81f
- Fixed compilation error on Windows · 34ca75d9
  Peter Eastman authored May 06, 2013
  
  34ca75d9
- When querying multipole moments, avoid recalculating the multipoles if they are already valid · c2d05069
  Peter Eastman authored May 06, 2013
  
  c2d05069
04 May, 2013 1 commit
- Began implementing switching function for Lennard-Jones · 21847f4a
  Peter Eastman authored May 04, 2013
  
  21847f4a
03 May, 2013 4 commits
- Specified units for some new methods · c4d89122
  Peter Eastman authored May 03, 2013
  
  c4d89122
- Implemented long range correction for CustomNonbondedForce in OpenCL · 814aae45
  Peter Eastman authored May 03, 2013
  
  814aae45
- Very minor optimizations and cleanup to building neighborlist · 78f8d078
  Peter Eastman authored May 03, 2013
  
  78f8d078
- Began implementing long range correction for CustomNonbondedForce · 299b07a0
  Peter Eastman authored May 03, 2013
  
  299b07a0
02 May, 2013 1 commit
- Documentation updates for 5.1 · 6a951ba2
  Peter Eastman authored May 02, 2013
  
  6a951ba2
01 May, 2013 1 commit
- Fixed vdw parameters for TIP4P-Ew · 33589ed3
  Peter Eastman authored May 01, 2013
  
  33589ed3
30 Apr, 2013 1 commit
- Fixed example that still depended on the old free energy plugin (see bug 1809) · 4510996e
  Peter Eastman authored Apr 30, 2013
  
  4510996e
29 Apr, 2013 3 commits
- small typo · f84fed6e
  Yutong Zhao authored Apr 29, 2013
  
  f84fed6e
- fixes fft thread divergence, makes hd 6xxx 5xxx cards work · e7e6eebc
  Yutong Zhao authored Apr 29, 2013
  
  e7e6eebc
- Ensure Python interpreter lock gets reacquired when an exception is thrown. · d96606e2
  Peter Eastman authored Apr 29, 2013
  
  d96606e2
26 Apr, 2013 2 commits
- Updating documentation for 5.1 · 53d469c5
  Peter Eastman authored Apr 26, 2013
  
  53d469c5
- Fixed thread synchronization problem in RPMD kernels · 647b2ea1
  Peter Eastman authored Apr 26, 2013
  
  647b2ea1
25 Apr, 2013 4 commits
- Fixed bugs in AMD specific code for CCMA · 27777280
  Peter Eastman authored Apr 25, 2013
  
  27777280
- OpenCL double precision RPMD test was not being run · 87b06907
  Peter Eastman authored Apr 25, 2013
  
  87b06907
- Fixed thread synchronization problem in RPMD kernels · bcf9f9b4
  Peter Eastman authored Apr 25, 2013
  
  bcf9f9b4
- Disabled peer-to-peer communication, since it currently makes things slower · 95696f7a
  Peter Eastman authored Apr 25, 2013
  
  95696f7a
24 Apr, 2013 5 commits
- Improved documentation for loadBondDefinitions() · b2ac07ad
  Peter Eastman authored Apr 24, 2013
  
  b2ac07ad
- Allow GBSA definitions to be split between multiple files · 77e2ddf4
  Peter Eastman authored Apr 24, 2013
  
  77e2ddf4
- Updated Lepton User Manual · 52c7a1fc
  Peter Eastman authored Apr 24, 2013
  
  52c7a1fc
- Fixed bug caused by missing synchronization in findInteractingBlocks() · 81753737
  Peter Eastman authored Apr 24, 2013
  
  81753737
- Changes to read more PDB files with nucleic acids correctly · aa4dad89
  Peter Eastman authored Apr 24, 2013
  
  aa4dad89
23 Apr, 2013 3 commits
- fixes another argument that was off by 1 · f472d424
  Yutong Zhao authored Apr 23, 2013
  
  f472d424
- Fixed some incorrect argument indices · 4e9167d0
  Peter Eastman authored Apr 23, 2013
  
  4e9167d0
- Workaround for bug in AMD's OpenCL for Linux · 74ba76fc
  Peter Eastman authored Apr 23, 2013
  
  74ba76fc
22 Apr, 2013 2 commits
- Optimizations to CustomIntegrator to prevent unnecessary extra force evaluations · 8eba00a7
  Peter Eastman authored Apr 22, 2013
  
  8eba00a7
- Fixed bugs in serializing State from Python · 0665e20b
  Peter Eastman authored Apr 22, 2013
  
  0665e20b
19 Apr, 2013 2 commits
- Fixes a hard to catch bug when a boundingBoxSize increases in size in between... · 282c6f2c
  Yutong Zhao authored Apr 19, 2013
```
Fixes a hard to catch bug when a boundingBoxSize increases in size in between a timestep, but does not trigger a rebuild of the neighbourlist. Affects the usage of singlePeriodicCopy in nonbonded force.  
```
  282c6f2c
- Bug fix when using peer-to-peer communication · ce2cd27b
  Peter Eastman authored Apr 19, 2013
  
  ce2cd27b
17 Apr, 2013 3 commits
- Created simulateGromacs.py example · 5e6d705e
  Peter Eastman authored Apr 17, 2013
  
  5e6d705e
- Bug fixes · e4b38cce
  Peter Eastman authored Apr 17, 2013
  
  e4b38cce
- Context.setState() works in Python · efa09228
  Peter Eastman authored Apr 17, 2013
  
  efa09228
16 Apr, 2013 3 commits
- Fixed bugs in reading Gromacs files · c4e9dcd2
  Peter Eastman authored Apr 16, 2013
  
  c4e9dcd2
- Updated version number to 5.1. · 456b8a05
  Peter Eastman authored Apr 16, 2013
  
  456b8a05
- Fixed bug that caused some TOP files to fail · 681f601b
  Peter Eastman authored Apr 16, 2013
  
  681f601b
15 Apr, 2013 2 commits
- Context constructor now uses const System&, guaranteeing that System won't be modified. · 0307a0db
  Yutong Zhao authored Apr 15, 2013
  
  0307a0db
- Fixes a minor windows compiler invocation issue where C:\Program Files becomes... · 19757775
  Yutong Zhao authored Apr 15, 2013
```
Fixes a minor windows compiler invocation issue where C:\Program Files becomes delimited by the space. Also enables debugging libraries to be built in debug mode for WIN32 + Visual Studio. 
```
  19757775