Commits · 32e7dcf366ccb61c55d447357142ab8e74222162 · tsoc / openmm

11 Mar, 2020 1 commit
- Made a test case more reliable · 32e7dcf3
  peastman authored Mar 11, 2020
  
  32e7dcf3
19 Dec, 2019 1 commit
- Attempt to fix failing tests · 520f7c8d
  Andy Simmonett authored Dec 19, 2019
  
  520f7c8d
04 Dec, 2019 1 commit
- Fix to test tolerance and superfluous loop · 1fea6058
  Andy Simmonett authored Dec 04, 2019
  
  1fea6058
02 Dec, 2019 1 commit
- Fix Nose Hoover tests to perform more meaningful comparison and checkpoint testing · c0f7ca70
  Andy Simmonett authored Dec 02, 2019
  
  c0f7ca70
15 Nov, 2019 1 commit
- Apply more cleanup after last review round. · 79ed6274
  Andy Simmonett authored Nov 15, 2019
  
  79ed6274
04 Nov, 2019 1 commit
- Small fix for travis, make NHC public and add serialization code · 5cef29ce
  Andy Simmonett authored Nov 04, 2019
  
  5cef29ce
24 Oct, 2019 11 commits
- Apply changes suggested during review · 80e1b66f
  Andy Simmonett authored Oct 24, 2019
  
  80e1b66f
- Remove system from NHC constructor · cf1d38d8
  Andy Simmonett authored Oct 24, 2019
  
  cf1d38d8
- Start implementing changes from review - CUDA broken · 50efef13
  Andy Simmonett authored Aug 14, 2019
  
  50efef13
- Minor cleanup, make chain propagation private · 3251d4e4
  Andy Simmonett authored May 30, 2019
  
  3251d4e4
- Add Drude Nose-Hoover capability, with tests · f5df1076
  Andy Simmonett authored May 29, 2019
  
  f5df1076
- Nose-Hoover chain no longer derives from Force · 182f7f15
  Andy Simmonett authored May 22, 2019
  
  182f7f15
- Nose-Hoover working on CUDA · 6307eb0d
  Andy Simmonett authored May 16, 2019
  
  6307eb0d
- Fix bug in NHC propagation, tests all pass · 63a9e6c2
  Andy Simmonett authored May 11, 2019
  
  63a9e6c2
- Harmonic oscillator works for Nose-Hoover thermostat · 55ff3ecd
  Andy Simmonett authored May 10, 2019
  
  55ff3ecd
- Clean up implementation of NHC, add propagator test · d12f9f89
  Andy Simmonett authored May 10, 2019
  
  d12f9f89
- Initial velocity verlet, with some nose hoover implementation · c692624f
  Andy Simmonett authored May 08, 2019
  
  c692624f
23 Sep, 2015 1 commit
- Finished refactoring test cases · 8b5d3dc0
  Peter Eastman authored Sep 23, 2015
  
  8b5d3dc0
01 Oct, 2013 1 commit
- Ignore constraints that connect two massless particles (feature request 1915) · 803faa81
  peastman authored Oct 01, 2013
  
  803faa81
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

23 Apr, 2013 1 commit
- Workaround for bug in AMD's OpenCL for Linux · 74ba76fc
  Peter Eastman authored Apr 23, 2013
  
  74ba76fc
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
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
19 Mar, 2012 1 commit

Variable time step integrators correctly report the size of the last step... · 761b4bbf

Peter Eastman authored Mar 19, 2012

Variable time step integrators correctly report the size of the last step taken.  Also improved accuracy of integration unit tests.

761b4bbf

31 Jan, 2012 1 commit
- Added index bounds checking to lots of methods · a566a074
  Peter Eastman authored Jan 31, 2012
  
  a566a074
10 May, 2010 1 commit
- Moved SFMT into libraries folder, and restructured it to allow multiple... · b06fc4a7
  Peter Eastman authored May 10, 2010
```
Moved SFMT into libraries folder, and restructured it to allow multiple independent random number generators
```
  b06fc4a7
06 Feb, 2010 1 commit
- Implemented CCMA for OpenCL platform · 74c3def4
  Peter Eastman authored Feb 06, 2010
  
  74c3def4
25 Sep, 2009 1 commit
- Created OpenCL implementations of VerletIntegrator and SHAKE. · efc1083e
  Peter Eastman authored Sep 25, 2009
  
  efc1083e
14 Jul, 2009 1 commit
- Renamed OpenMMContext to Context · a4020466
  Peter Eastman authored Jul 14, 2009
  
  a4020466
01 May, 2009 2 commits
- A test case accidentally got commented got. · ddceaa1b
  Peter Eastman authored May 01, 2009
  
  ddceaa1b
- Created reference implementation of rigid shake algorithm. Added the JAMA package to OpenMM. · 52a68c81
  Peter Eastman authored May 01, 2009
  
  52a68c81
21 Apr, 2009 1 commit
- Moved header files into an openmm subdirectory · 644cc275
  Peter Eastman authored Apr 21, 2009
  
  644cc275
17 Apr, 2009 2 commits
- Modified the API for lots of classes so that the number of... · 64493da6
  Peter Eastman authored Apr 17, 2009
```
Modified the API for lots of classes so that the number of particles/bonds/etc. need not be specified in the constructor.
```
  64493da6
- Redesigned the API for specifying exclusions and 1-4 interactions. · 29e3fa57
  Peter Eastman authored Apr 17, 2009
  
  29e3fa57
18 Nov, 2008 1 commit
- Fixed a test case that was failing, and enhanced several others · 806232c3
  Peter Eastman authored Nov 18, 2008
  
  806232c3
13 Nov, 2008 1 commit
- Increased tolerances on test cases that were failing. · c21572bb
  Peter Eastman authored Nov 13, 2008
  
  c21572bb
22 Oct, 2008 2 commits
- Renamed "atoms" to "particles" · 62c4fd53
  Peter Eastman authored Oct 22, 2008
  
  62c4fd53
- Split StandardMMForceField into separate classes for each force term. · ad75a390
  Peter Eastman authored Oct 22, 2008
  
  ad75a390
16 Oct, 2008 1 commit

Changed how kernels get initialized. StandardMMForceField now has you set the... · a138663d

Peter Eastman authored Oct 16, 2008

Changed how kernels get initialized.  StandardMMForceField now has you set the 1-4 interactions explicitly.  CMMotionRemover allows the removal frequency to be set.

a138663d

29 Apr, 2008 1 commit
- Created reference implementation of VerletIntegrator · f14182c5
  Peter Eastman authored Apr 29, 2008
  
  f14182c5