Commits · 578e25f905d075df951996609dcaff7517172af1 · tsoc / openmm

18 Sep, 2013 1 commit
- Reference implementation of CustomIntegrator did not initialize the random number seed correctly · 55ec5c4c
  peastman authored Sep 18, 2013
  
  55ec5c4c
09 Sep, 2013 1 commit
- Minor code cleanup · 1330af5c
  peastman authored Sep 09, 2013
  
  1330af5c
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
23 Aug, 2013 3 commits
- tab to space · eed3efbf
  Robert McGibbon authored Aug 22, 2013
  
  eed3efbf
- bugfixes to previous commit · 27b802cf
  Robert McGibbon authored Aug 22, 2013
  
  27b802cf
- initial commit on this idea · 576eb902
  Robert McGibbon authored Aug 22, 2013
  
  576eb902
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 2 commits
- Simplified reference platform code for processing nonbonded exclusions · 4b129949
  peastman authored Aug 14, 2013
  
  4b129949
- 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 2 commits
- Finished OpenCL implementation of interaction groups · 4ea10969
  peastman authored Aug 08, 2013
  
  4ea10969
- 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
05 Aug, 2013 1 commit
- Created API and reference implementation of restricting CustomNonbondedForce... · 9840ca70
  peastman authored Aug 05, 2013
```
Created API and reference implementation of restricting CustomNonbondedForce to selected interaction groups
```
  9840ca70
02 Aug, 2013 1 commit
- Fixed compilation errors on compilers that do not enable SSE by default · c04bc137
  peastman authored Aug 02, 2013
  
  c04bc137
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 2 commits
- Include process ID in temporary file names to avoid collisions · 71b66a9b
  Peter Eastman authored Jul 26, 2013
  
  71b66a9b
- Updated to newer version of cl.hpp · cf99e9e7
  peastman authored Jul 26, 2013
  
  cf99e9e7
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 6 commits
- Bug fixes · 6c61ddfe
  peastman authored Jul 16, 2013
  
  6c61ddfe
- Removed requirement that default device support double precision · 892d2285
  peastman authored Jul 16, 2013
  
  892d2285
- Eliminated compilation errors on devices that don't support 64 bit integers · eb4f58d5
  peastman authored Jul 16, 2013
  
  eb4f58d5
- Work correctly on devices with SIMD width less than 32 · d0800362
  peastman authored Jul 16, 2013
  
  d0800362
- Fixed errors running on CPU · df2cd75f
  peastman authored Jul 16, 2013
  
  df2cd75f
- 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 1 commit
- 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