Commits · 9bc194b968366c6a6e9bc4fe5baf8229f0d28da4 · tsoc / openmm

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 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
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
25 Jul, 2013 1 commit
- Changed order of arguments to produce a simpler API · 843076ac
  peastman authored Jul 25, 2013
  
  843076ac
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
10 Jul, 2013 1 commit
- Implemented unit tests for MonteCarloAnisotropicBarostat · 511f3c3b
  Lee-Ping Wang authored Jul 10, 2013
  
  511f3c3b
09 Jul, 2013 1 commit
- Begin implementing unit tests for anisotropic barostat. · c85acb36
  Lee-Ping authored Jul 09, 2013
  
  c85acb36
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

12 Jun, 2013 2 commits
- Compiles · 527cc498
  Lee-Ping authored Jun 12, 2013
  
  527cc498
- Using a const Vec3& instead of three doubles for the AnisotropicBarostat API. ... · 3dbc4f78
  Lee-Ping authored Jun 12, 2013
```
Using a const Vec3& instead of three doubles for the AnisotropicBarostat API.  Still figuring out SWIG issues.
```
  3dbc4f78
01 Jun, 2013 3 commits
- Removed duplicate kernels, slightly modified API for Python compatibility. · b7a24d6c
  Lee-Ping authored Jun 01, 2013
  
  b7a24d6c
- Replaced some tabs with spaces · 8d956093
  Lee-Ping authored Jun 01, 2013
  
  8d956093
- 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
22 May, 2013 1 commit
- Fixed bug in CustomIntegrator's handling of massless particles (see bug 1871) · f44890a4
  peastman authored May 22, 2013
  
  f44890a4
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
07 May, 2013 1 commit
- Long range correction for both NonbondedForce and CustomNonbondedForce takes... · 31b85dfa
  Peter Eastman authored May 07, 2013
```
Long range correction for both NonbondedForce and CustomNonbondedForce takes the switching function into account
```
  31b85dfa
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
02 Apr, 2013 2 commits
- Modified some stochastic test cases to fail less often · 9b2b0cad
  Peter Eastman authored Apr 02, 2013
  
  9b2b0cad
- Modified some stochastic test cases to fail less often · 0529f325
  Peter Eastman authored Apr 02, 2013
  
  0529f325