Commits · 7e72bafbbc892b6c89d02e06862bacaefd8f933d · tsoc / openmm

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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 13 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
- Add missing header files to VelocityVerlet test · 6343be0a
  Andy Simmonett authored May 14, 2019
  
  6343be0a
- Add virtual site test to VelocityVerlet tests · 216a56bd
  Andy Simmonett authored May 14, 2019
  
  216a56bd
- 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
07 Oct, 2019 1 commit
- Reference implementation of BAOABLangevinIntegrator · 6aad09c3
  peastman authored Oct 07, 2019
  
  6aad09c3
12 Sep, 2019 2 commits
- Added tolerance to another test case · 9bbd4bc6
  Peter Eastman authored Sep 11, 2019
  
  9bbd4bc6
- Added tolerance to a test case · f62a8560
  Peter Eastman authored Sep 11, 2019
  
  f62a8560
10 Sep, 2019 1 commit
- Added max step size option to variable step size integrators · 0620a02f
  peastman authored Sep 10, 2019
  
  0620a02f
27 Jun, 2019 1 commit
- Fixed bug in CustomIntegrator · 9695c4cf
  Peter Eastman authored Jun 27, 2019
  
  9695c4cf
01 Jun, 2019 1 commit
- Algebraic optimizations · 0bf7b063
  peastman authored Jun 01, 2019
  
  0bf7b063
21 Mar, 2019 1 commit
- Support atan2() in custom expressions · 00e2c6a3
  peastman authored Mar 21, 2019
  
  00e2c6a3
05 Mar, 2019 1 commit
- Fixed compilation error on Windows · 93e232df
  peastman authored Mar 05, 2019
  
  93e232df
22 Feb, 2019 1 commit
- Fixed bug in vector operations in CustomIntegrator on CUDA · ddcd2f66
  Peter Eastman authored Feb 22, 2019
  
  ddcd2f66
08 Jan, 2019 1 commit
- Fixed bug involving nested cross products · c2015d51
  peastman authored Jan 08, 2019
  
  c2015d51
21 Dec, 2018 1 commit
- Fixed error using 2D tabulated function with CustomHbondForce · efa678e0
  Peter Eastman authored Dec 21, 2018
  
  efa678e0
12 Nov, 2018 1 commit
- Fixed an unreliable test case · 74940b41
  peastman authored Nov 12, 2018
  
  74940b41
07 Nov, 2018 2 commits
- Fixes to PPC support · 677b9f1a
  peastman authored Nov 07, 2018
  
  677b9f1a
- Initial support for PPC · cdfc47e4
  peastman authored Nov 07, 2018
  
  cdfc47e4
10 Oct, 2018 1 commit
- Fixed error in parameter offsets for nonbonded exceptions · d1c6b858
  Peter Eastman authored Oct 10, 2018
  
  d1c6b858
21 Sep, 2018 1 commit
- Fix bug in CUDA LJPME energy without Coulomb terms · abe4385f
  Andy Simmonett authored Sep 21, 2018
  
  abe4385f
23 Jul, 2018 1 commit
- Optimized CustomCVForce.updateParametersInContext() · fc79cc94
  peastman authored Jul 23, 2018
  
  fc79cc94
17 Jul, 2018 1 commit
- Added CustomCVForce.updateParametersInContext() · 9e0f5f3d
  peastman authored Jul 17, 2018
  
  9e0f5f3d
11 Jul, 2018 1 commit
- Global parameters for NonbondedForce are explicitly defined · dbeb0c22
  peastman authored Jul 11, 2018
  
  dbeb0c22
20 Jun, 2018 1 commit
- Reference implementation of parameter offsets for NonbondedForce · 1dd61bab
  peastman authored Jun 20, 2018
  
  1dd61bab
06 Jun, 2018 1 commit
- Bug fixes · de42858f
  peastman authored Jun 06, 2018
  
  de42858f
29 May, 2018 1 commit
- Fixed errors · 95dc4dc1
  Peter Eastman authored May 29, 2018
  
  95dc4dc1