Commits · 54c0ca3fabeb7fa7b577fb1ebab05575d4127ec1 · tsoc / openmm

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08 Aug, 2013 1 commit
- Began creating OpenCL implementation of CustomNonbondedForce interaction groups · 54c0ca3f
  peastman authored Aug 08, 2013
  
  54c0ca3f
07 Aug, 2013 1 commit
- Created CUDA implementation of restricting CustomNonbondedForce to selected interaction groups · 09611266
  peastman authored Aug 07, 2013
  
  09611266
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
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
- 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

05 Jul, 2013 1 commit
- More bug fixes to handling of random numbers by CustomIntegrator · 9c04fe2b
  peastman authored Jul 05, 2013
  
  9c04fe2b
27 Jun, 2013 1 commit
- Created platform property for specifying whether to use the CPU based PME · d942ac2f
  peastman authored Jun 27, 2013
  
  d942ac2f
24 Jun, 2013 1 commit
- Moved CPU based PME to a separate plugin · 5e0b0e3a
  peastman authored Jun 24, 2013
  
  5e0b0e3a
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
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
28 May, 2013 1 commit

Integrators control when atom reordering gets done, instead of having it... · 18f78c1e

peastman authored May 28, 2013

Integrators control when atom reordering gets done, instead of having it happen automatically when forces are evaluated.  This simplifies some code, and also improves unintuitive behavior with CustomIntegrator.

18f78c1e

24 May, 2013 1 commit
- nonbonded.cu will now use shuffles on sm_30 or higher · ec39f6ff
  Yutong Zhao authored May 23, 2013
  
  ec39f6ff
22 May, 2013 2 commits
- Fixed bug in CustomIntegrator's handling of massless particles (see bug 1871) · f44890a4
  peastman authored May 22, 2013
  
  f44890a4
- first working version with shuffle - but breaks lots of existing tests · 44665537
  Yutong Zhao authored May 21, 2013
  
  44665537
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 2 commits
- Implemented switching function for CustomNonbondedForce · 44d812e6
  Peter Eastman authored May 06, 2013
  
  44d812e6
- Implemented Lennard-Jones switching function for CUDA and OpenCL · 9385f81f
  Peter Eastman authored May 06, 2013
  
  9385f81f
03 May, 2013 1 commit
- Began implementing long range correction for CustomNonbondedForce · 299b07a0
  Peter Eastman authored May 03, 2013
  
  299b07a0
05 Apr, 2013 1 commit
- Made some test cases (hopefully) more robust · 022a0190
  Peter Eastman authored Apr 05, 2013
  
  022a0190
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
29 Mar, 2013 2 commits
- Fixed failing test cases · 0ea02ab9
  Peter Eastman authored Mar 29, 2013
  
  0ea02ab9
- Improved test cases: use symmetric difference to approximate force instead of one sided difference · aefe9a9f
  Peter Eastman authored Mar 29, 2013
  
  aefe9a9f
28 Mar, 2013 1 commit
- Added Context::setState() · 4d75af9f
  Peter Eastman authored Mar 28, 2013
  
  4d75af9f
22 Mar, 2013 2 commits
- Replaced lots of tabs with spaces · b723e4af
  Peter Eastman authored Mar 22, 2013
  
  b723e4af
- Merged 5.1Optimizations branch back to trunk · 93c467b2
  Peter Eastman authored Mar 22, 2013
  
  93c467b2
11 Jan, 2013 1 commit
- Adjusted a stochastic test case to make it fail less often · 50aa7171
  Peter Eastman authored Jan 11, 2013
  
  50aa7171
10 Jan, 2013 1 commit
- Improved test cases for variable time step integrators · 30fa6ecb
  Peter Eastman authored Jan 10, 2013
  
  30fa6ecb
12 Dec, 2012 1 commit
- Fixed compilation errors on Windows · b256555e
  Peter Eastman authored Dec 12, 2012
  
  b256555e
31 Oct, 2012 1 commit
- OpenCL and CUDA tests are run three times, once for each precision model · 3c8adf0c
  Peter Eastman authored Oct 31, 2012
  
  3c8adf0c
30 Oct, 2012 1 commit
- Added Context::applyVelocityConstraints() and Context::setVelocitiesToTemperature() · 8cc22e17
  Peter Eastman authored Oct 30, 2012
  
  8cc22e17
25 Oct, 2012 1 commit
- Kinetic energy is computed by the Integrator so it can adjust for leapfrog displacements · 925b00ec
  Peter Eastman authored Oct 25, 2012
  
  925b00ec