Commits · b989fd9b01ace5dfc861a59ed9a9d77108c3e94e · tsoc / openmm

13 Dec, 2013 1 commit
- Added option for setting CUDA host compiler · b989fd9b
  peastman authored Dec 13, 2013
  
  b989fd9b
05 Dec, 2013 1 commit
- More fixes for problems on OS X 10.9 · 2cd817b4
  peastman authored Dec 04, 2013
  
  2cd817b4
13 Nov, 2013 1 commit
- Fixed errors on OS X 10.9: link against libc++ instead of libstdc++ · c1f64b3f
  peastman authored Nov 13, 2013
  
  c1f64b3f
08 Nov, 2013 1 commit
- Added some missing virtual destructors · 9d207e8d
  peastman authored Nov 08, 2013
  
  9d207e8d
07 Nov, 2013 1 commit
- Fixed compilation errors on OS X 10.9 · 9a26412b
  peastman authored Nov 07, 2013
  
  9a26412b
04 Nov, 2013 1 commit
- Created optimized CPU version of GBSAOBCForce · c97ca97b
  peastman authored Nov 04, 2013
  
  c97ca97b
01 Oct, 2013 1 commit
- Ignore constraints that connect two massless particles (feature request 1915) · 803faa81
  peastman authored Oct 01, 2013
  
  803faa81
03 Sep, 2013 1 commit
- Fixed compilation error when total system mass is 0 · d0f8db59
  peastman authored Sep 03, 2013
  
  d0f8db59
27 Aug, 2013 1 commit
- GBSAOBCForce adds an offset to the energy to reduce the discontinuity at the cutoff · b245e772
  peastman authored Aug 26, 2013
  
  b245e772
16 Aug, 2013 1 commit
- Fixed numeric problems using PME with Drude particles · 26c51a0c
  peastman authored Aug 16, 2013
  
  26c51a0c
15 Aug, 2013 2 commits
- Avoid nans when using PME with Drude particles · f4f5b568
  peastman authored Aug 15, 2013
  
  f4f5b568
- Fixed bug under certain compilers · 56323ff2
  peastman authored Aug 15, 2013
  
  56323ff2
14 Aug, 2013 1 commit
- Fixed compilation errors on Windows · 922bda97
  Peter Eastman authored Aug 14, 2013
  
  922bda97
13 Aug, 2013 2 commits
- Implemented long range correction for interaction groups · a11a0a56
  peastman authored Aug 13, 2013
  
  a11a0a56
- Bug fixes to interaction groups · b2af59a8
  peastman authored Aug 13, 2013
  
  b2af59a8
08 Aug, 2013 1 commit
- Began creating OpenCL implementation of CustomNonbondedForce interaction groups · 54c0ca3f
  peastman authored Aug 08, 2013
  
  54c0ca3f
07 Aug, 2013 2 commits
- Bug fixes and an optimization to CustomNonbondedForce with interaction groups · aba74fd8
  peastman authored Aug 07, 2013
  
  aba74fd8
- Created CUDA implementation of restricting CustomNonbondedForce to selected interaction groups · 09611266
  peastman authored Aug 07, 2013
  
  09611266
01 Aug, 2013 1 commit

Converted the routine for identifying molecules from a recursion to a loop. ... · b2d5520d

peastman authored Aug 01, 2013

Converted the routine for identifying molecules from a recursion to a loop.  This avoids stack overflows with very long linear molecules.

b2d5520d

30 Jul, 2013 3 commits
- Can set OPENMM_CACHE_DIR to specify where PTX files should be cached · bf34e947
  peastman authored Jul 30, 2013
  
  bf34e947
- Eliminated some #defines to improve the efficiency of PTX caching · 50eb44c5
  peastman authored Jul 30, 2013
  
  50eb44c5
- Cache filename specifies whether it was compiled in 32 or 64 bit mode · 00f51540
  peastman authored Jul 29, 2013
  
  00f51540
29 Jul, 2013 1 commit
- Cache the PTX files for compiled kernels · d7aebd3a
  peastman authored Jul 29, 2013
  
  d7aebd3a
26 Jul, 2013 1 commit
- Include process ID in temporary file names to avoid collisions · 71b66a9b
  Peter Eastman authored Jul 26, 2013
  
  71b66a9b
25 Jul, 2013 1 commit
- Changed order of arguments to produce a simpler API · 843076ac
  peastman authored Jul 25, 2013
  
  843076ac
19 Jul, 2013 1 commit
- Fixed a bug in CustomIntegrator related to atom reordering · 603683e2
  peastman authored Jul 19, 2013
  
  603683e2
16 Jul, 2013 1 commit
- Improved integration accuracy on devices that don't support double precision · 6d7f0273
  peastman authored Jul 16, 2013
  
  6d7f0273
12 Jul, 2013 2 commits
- Changed some includes in test cases · 604a8538
  Lee-Ping Wang authored Jul 12, 2013
  
  604a8538
- Cleanup and bugfixes to MonteCarloAnisotropicBarostat · 3a2f4643
  Peter Eastman authored Jul 12, 2013
  
  3a2f4643
11 Jul, 2013 1 commit
- Implemented Einstein crystal unit tests, deleted ice unit test · abb5e39b
  Lee-Ping Wang authored Jul 11, 2013
  
  abb5e39b
10 Jul, 2013 1 commit
- Implemented unit tests for MonteCarloAnisotropicBarostat · 511f3c3b
  Lee-Ping Wang authored Jul 10, 2013
  
  511f3c3b
09 Jul, 2013 2 commits
- AmoebaMultipoleForce did not report particle groups, which could potentially... · e4beb290
  peastman authored Jul 09, 2013
```
AmoebaMultipoleForce did not report particle groups, which could potentially lead to incorrect reordering
```
  e4beb290
- Begin implementing unit tests for anisotropic barostat. · c85acb36
  Lee-Ping authored Jul 09, 2013
  
  c85acb36
08 Jul, 2013 2 commits
- Platform specific header files get installed. This allows plugins to be built... · 300758a5
  peastman authored Jul 08, 2013
```
Platform specific header files get installed.  This allows plugins to be built with just an OpenMM installation, not a full source tree.
```
  300758a5
- Only enable shuffle optimization on CUDA 5.5 or later · b8b00973
  peastman authored Jul 08, 2013
  
  b8b00973
05 Jul, 2013 3 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
01 Jul, 2013 1 commit
- Fixed bug in calling acos() function. · f8dd519c
  peastman authored Jul 01, 2013
  
  f8dd519c
28 Jun, 2013 1 commit
- CPU FFT selects grid dimensions that can be handled efficiently. Also lots of minor cleanup. · 9e74c183
  peastman authored Jun 28, 2013
  
  9e74c183