Commits · eb9f735ae9d1f4bf62f574dbfb7433ef83ae6197 · tsoc / openmm

31 Jan, 2014 1 commit
- Renamed methods for dealing with TabulatedFunctions to avoid problems in... · 75a04e7f
  peastman authored Jan 31, 2014
```
Renamed methods for dealing with TabulatedFunctions to avoid problems in wrapper APIs.  Also fixed a few bugs.
```
  75a04e7f
30 Jan, 2014 1 commit
- Created reference implementation of Continuous3DFunction · c9c218ac
  peastman authored Jan 30, 2014
  
  c9c218ac
29 Jan, 2014 1 commit
- Created reference implementation of Continuous2DFunction · 4cfeb429
  peastman authored Jan 28, 2014
  
  4cfeb429
25 Jan, 2014 1 commit
- Created Discrete2DFunction and Discrete3DFunction · a773952e
  peastman authored Jan 24, 2014
  
  a773952e
24 Jan, 2014 1 commit
- Created Discrete1DFunction · 56e36449
  peastman authored Jan 24, 2014
  
  56e36449
23 Jan, 2014 1 commit
- Converted reference platform to process tabulated functions with the TabulatedFunction API · 98640b63
  peastman authored Jan 23, 2014
  
  98640b63
13 Dec, 2013 1 commit
- Reference implementation of AndersenThermostat did not handle massless particles correctly · 8d062ebb
  peastman authored Dec 12, 2013
  
  8d062ebb
09 Dec, 2013 1 commit
- Parallelized SETTLE on CPU platform · 06748808
  peastman authored Dec 09, 2013
  
  06748808
06 Dec, 2013 1 commit
- Major simplification to constraint handling in reference platform · 4d25f4e7
  peastman authored Dec 06, 2013
  
  4d25f4e7
30 Oct, 2013 1 commit
- Minor optimizations to CPU platform: avoid applying periodic boundary conditions unnecessarily · 62c64e3c
  peastman authored Oct 30, 2013
  
  62c64e3c
16 Oct, 2013 1 commit
- Converted lots of ExpressionPrograms to CompiledExpressions · 54e47d2d
  peastman authored Oct 16, 2013
  
  54e47d2d
15 Oct, 2013 2 commits
- Bug fix · 2943d628
  peastman authored Oct 15, 2013
  
  2943d628
- Bug fix, plus a minor optimization to reference platform · dd175b23
  peastman authored Oct 15, 2013
  
  dd175b23
11 Oct, 2013 1 commit
- PME works correctly in CPU platform · e22b8f53
  peastman authored Oct 11, 2013
  
  e22b8f53
10 Oct, 2013 1 commit
- Began creating optimized implementation of direct space nonbonded calculation · 9bc194b9
  peastman authored Oct 10, 2013
  
  9bc194b9
09 Oct, 2013 1 commit
- Optimizations to neighbor list construction · d4d9ce1f
  peastman authored Oct 09, 2013
  
  d4d9ce1f
08 Oct, 2013 1 commit
- Lots of code cleanup related to constraints in the reference platform · e68df534
  peastman authored Oct 08, 2013
  
  e68df534
07 Oct, 2013 1 commit
- Created reference implementation of SETTLE · bb8c2c6f
  peastman authored Oct 07, 2013
  
  bb8c2c6f
01 Oct, 2013 2 commits
- Fixed bug in previous commit · 622cae17
  peastman authored Oct 01, 2013
  
  622cae17
- Ignore constraints that connect two massless particles (feature request 1915) · 803faa81
  peastman authored Oct 01, 2013
  
  803faa81
18 Sep, 2013 1 commit
- Reference implementation of CustomIntegrator did not initialize the random number seed correctly · 55ec5c4c
  peastman authored Sep 18, 2013
  
  55ec5c4c
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
15 Aug, 2013 1 commit
- Avoid nans when using PME with Drude particles · f4f5b568
  peastman authored Aug 15, 2013
  
  f4f5b568
14 Aug, 2013 1 commit
- Simplified reference platform code for processing nonbonded exclusions · 4b129949
  peastman authored Aug 14, 2013
  
  4b129949
13 Aug, 2013 1 commit
- Bug fixes to interaction groups · b2af59a8
  peastman authored Aug 13, 2013
  
  b2af59a8
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
08 Jul, 2013 1 commit

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

01 Jun, 2013 2 commits
- Removed duplicate kernels, slightly modified API for Python compatibility. · b7a24d6c
  Lee-Ping authored Jun 01, 2013
  
  b7a24d6c
- Code implemented and passes tests · 665de794
  Lee-Ping authored Jun 01, 2013
  
  665de794
31 May, 2013 1 commit
- Currently in the middle of implementing new version but not finished yet. · 85bf8e99
  Lee-Ping authored May 31, 2013
  
  85bf8e99
29 May, 2013 1 commit
- Added anisotropic MC barostat option, allowing x, y, and z lattice vectors to change independently. · 6f09ac01
  Lee-Ping authored May 29, 2013
  
  6f09ac01
17 May, 2013 1 commit
- Fixed compilation error on Windows · 832e336c
  Peter Eastman authored May 17, 2013
  
  832e336c
15 May, 2013 1 commit
- Added division operator to Vec3 and RealVec · a175aeba
  Peter Eastman authored May 15, 2013
  
  a175aeba
14 May, 2013 1 commit
- Cleaned up reference API for constraints · 6fabca14
  Peter Eastman authored May 14, 2013
  
  6fabca14
06 May, 2013 1 commit
- Implemented switching function for CustomNonbondedForce · 44d812e6
  Peter Eastman authored May 06, 2013
  
  44d812e6
04 May, 2013 1 commit
- Began implementing switching function for Lennard-Jones · 21847f4a
  Peter Eastman authored May 04, 2013
  
  21847f4a
03 May, 2013 1 commit
- Began implementing long range correction for CustomNonbondedForce · 299b07a0
  Peter Eastman authored May 03, 2013
  
  299b07a0
15 Apr, 2013 1 commit
- Fixed bug that prevented constraints being applied when computing kinetic energy · 37b86c10
  Peter Eastman authored Apr 15, 2013
  
  37b86c10
12 Apr, 2013 1 commit
- When computing kinetic energy, make sure the shifted velocities are... · 820a6baa
  Peter Eastman authored Apr 12, 2013
```
When computing kinetic energy, make sure the shifted velocities are perpendicular to the constraints
```
  820a6baa
04 Apr, 2013 1 commit
- Ensure that CUDA is chosen over OpenCL when both are available · 4e50d721
  Peter Eastman authored Apr 04, 2013
  
  4e50d721