Commits · bc961dd350c8975a3baaa05ffaa2f4b84a90023a · tsoc / openmm

03 Nov, 2011 1 commit
- Added volatile keywords to work correctly with CUDA 4.1 · ad2d5c0a
  Peter Eastman authored Nov 03, 2011
  
  ad2d5c0a
26 Oct, 2011 2 commits
- Moved gpuSetNonbondedSoftcoreParameters() to freeEnergyCudaGpu.cpp · 0308dbf8
  Mark Friedrichs authored Oct 26, 2011
  
  0308dbf8
- Added missing iostream header · 2c708e02
  Mark Friedrichs authored Oct 26, 2011
  
  2c708e02
25 Oct, 2011 3 commits
- Temp fix for tempBuffers used w/ cutoffs · efe4025d
  Mark Friedrichs authored Oct 25, 2011
  
  efe4025d
- GBSA OBC thread block size now based in part on available shared memory · 3f64d970
  Mark Friedrichs authored Oct 25, 2011
  
  3f64d970
- Threads per block for GB/VI kernels take into account required shared memory · 09c1460d
  Mark Friedrichs authored Oct 25, 2011
```
Padded atom entries in Born radii memory now initialized to zero
launch bounds guards now included for several kernels
```
  09c1460d
24 Oct, 2011 2 commits
- Removed diagnostic message · 2188d92a
  Mark Friedrichs authored Oct 24, 2011
  
  2188d92a
- Extened Free energy plugin to allow cutoffs; cleaned up code and added tests · bc85b9f0
  Mark Friedrichs authored Oct 24, 2011
  
  bc85b9f0
19 Oct, 2011 1 commit
- Removed unused parameters · 55678aa1
  Mark Friedrichs authored Oct 19, 2011
  
  55678aa1
14 Oct, 2011 1 commit
- Created para-hydrogen test case for RPMD · 4e402990
  Peter Eastman authored Oct 14, 2011
  
  4e402990
13 Oct, 2011 1 commit
- Bug fix to OpenCL RPMD · b7119534
  Peter Eastman authored Oct 13, 2011
  
  b7119534
12 Oct, 2011 1 commit
- Bug fixes to OpenCL RPMD · 49e268f1
  Peter Eastman authored Oct 12, 2011
  
  49e268f1
06 Oct, 2011 3 commits
- Added a missing #include that caused compilation to fail · b475e127
  Peter Eastman authored Oct 06, 2011
  
  b475e127
- Add unit test for NonbondedSoftcoreForce · 9dd055eb
  Mark Friedrichs authored Oct 06, 2011
```
Cleanup code associated w/ NonbondedSoftcoreForce
```
  9dd055eb
- Fixed bug in OpenCL RPMD implementation · ab60bff4
  Peter Eastman authored Oct 06, 2011
  
  ab60bff4
05 Oct, 2011 5 commits
- Minor mods · a587c652
  Mark Friedrichs authored Oct 05, 2011
  
  a587c652
- Cosmetic changes · 7f561d68
  Mark Friedrichs authored Oct 05, 2011
  
  7f561d68
- Add TestReferenceOBCSoftcoreForce · b64535d8
  Mark Friedrichs authored Oct 05, 2011
  
  b64535d8
- Mods for OBCSoftcore · 1d11610b
  Mark Friedrichs authored Oct 05, 2011
  
  1d11610b
- Code cleanup · 6718e0cc
  Mark Friedrichs authored Oct 05, 2011
  
  6718e0cc
04 Oct, 2011 2 commits
- Interface change for computeBornRadii() method · 1079a319
  Mark Friedrichs authored Oct 04, 2011
  
  1079a319
- Cleaned up code · 4d499572
  Mark Friedrichs authored Oct 04, 2011
  
  4d499572
03 Oct, 2011 1 commit
- Turn off diagnostics · cff89c54
  Mark Friedrichs authored Oct 03, 2011
  
  cff89c54
30 Sep, 2011 2 commits
- Replaced calculation of Born radii using OBC algorithm w/ Grycuk algorithm · 25058a77
  Mark Friedrichs authored Sep 30, 2011
```
TorsionTorsion grids reordered, if needed, so that first angle is the 'slow' index
Fixes for MonteCarloBarostat 
```
  25058a77
- Added enforcePeriodicBox flag to RPMDIntegrator::getState() · e772769e
  Peter Eastman authored Sep 30, 2011
  
  e772769e
29 Sep, 2011 1 commit
- Adding AmoebaTorsionTorsionForce test for Reference platform · 1f24260a
  Mark Friedrichs authored Sep 29, 2011
  
  1f24260a
27 Sep, 2011 1 commit
- Fixed errors in plugin initializers · c9d448c6
  Peter Eastman authored Sep 27, 2011
  
  c9d448c6
23 Sep, 2011 1 commit
- Bug fixes to RPMD · 465e018f
  Peter Eastman authored Sep 23, 2011
  
  465e018f
20 Sep, 2011 4 commits
- Added missing getBondedParticles() method · 8b3c38f9
  Mark Friedrichs authored Sep 20, 2011
  
  8b3c38f9
- Added missing getBondedParticles() method · c23d3c05
  Mark Friedrichs authored Sep 20, 2011
  
  c23d3c05
- Added comments · 2c9eed9c
  Mark Friedrichs authored Sep 20, 2011
  
  2c9eed9c
- Fixed RPMD test cases · 15ffd4af
  Peter Eastman authored Sep 20, 2011
  
  15ffd4af
18 Aug, 2011 1 commit
- Fixed bugs in OpenCL RPMD · 7f1da383
  Peter Eastman authored Aug 18, 2011
  
  7f1da383
13 Aug, 2011 1 commit
- Created OpenCL implementation of RPMD · a713aabf
  Peter Eastman authored Aug 13, 2011
  
  a713aabf
11 Aug, 2011 1 commit
- Fixed compilation error · f355f568
  Peter Eastman authored Aug 11, 2011
  
  f355f568
09 Aug, 2011 1 commit
- Added missing lambda factor in second OBC force loop of free energy plugin · 2141605b
  Mark Friedrichs authored Aug 09, 2011
  
  2141605b
04 Aug, 2011 2 commits
- Cleaning up the RPMD code · c67aed53
  Peter Eastman authored Aug 04, 2011
  
  c67aed53
- Missing parameter · c5e909d4
  Mark Friedrichs authored Aug 04, 2011
  
  c5e909d4
03 Aug, 2011 1 commit
- Classes for FreeEnergy plugin serialization · eafdce76
  Mark Friedrichs authored Aug 03, 2011
  
  eafdce76
27 Jul, 2011 1 commit
- Mods to fix problem w/ base class method computeBornRadii() being called when PyOpenMM is run · 6b18ecfa
  Mark Friedrichs authored Jul 27, 2011
  
  6b18ecfa