Commits · dd85d9e00b3efe6dbe360843f8bd7c88bb883cc9 · tsoc / openmm · GitLab

12 Mar, 2020 1 commit
- setVelocitiesToTemperature() applies offset for leapfrog integrators · b815ce03
  peastman authored Mar 12, 2020
  
  b815ce03
28 Feb, 2020 1 commit
- Attempt to apply KE computation optimization and corresponding fix from #2524 · 90f0d823
  Andy Simmonett authored Feb 27, 2020
  
  90f0d823
27 Feb, 2020 1 commit
- Delegate temperature initialization to integrators · 6eb9c4f3
  Andy Simmonett authored Jan 09, 2020
  
  6eb9c4f3
21 Feb, 2020 1 commit
- NonbondedForce can optionally apply periodic boundary conditions to exceptions · ae07d525
  peastman authored Feb 21, 2020
  
  ae07d525
14 Feb, 2020 1 commit
- Renamed BAOABLangevinIntegrator to LangevinMiddleIntegrator · 65ee8fd7
  Peter Eastman authored Feb 14, 2020
  
  65ee8fd7
04 Feb, 2020 1 commit
- Converted from BAOAB to leapfrog · ba9f6b0a
  Peter Eastman authored Feb 03, 2020
  
  ba9f6b0a
15 Jan, 2020 1 commit
- Fixed error in BAOAB on CUDA and OpenCL · 025ec2f8
  Peter Eastman authored Jan 14, 2020
  
  025ec2f8
19 Dec, 2019 1 commit
- Attempt to fix failing tests · 520f7c8d
  Andy Simmonett authored Dec 19, 2019
  
  520f7c8d
15 Nov, 2019 1 commit
- Apply more cleanup after last review round. · 79ed6274
  Andy Simmonett authored Nov 15, 2019
  
  79ed6274
07 Nov, 2019 1 commit
- Fix reference pair integrator, implement hardwall constraint with test · 512328b2
  Andy Simmonett authored Nov 07, 2019
  
  512328b2
04 Nov, 2019 1 commit
- Small fix for travis, make NHC public and add serialization code · 5cef29ce
  Andy Simmonett authored Nov 04, 2019
  
  5cef29ce
01 Nov, 2019 2 commits
- Add python interface tests · 9f46a7fc
  Andy Simmonett authored Nov 01, 2019
  
  9f46a7fc
- Clean up NHC interface and fix bug in swig generator · b3be7aec
  Andy Simmonett authored Nov 01, 2019
  
  b3be7aec
25 Oct, 2019 1 commit
- Avoid unnecessary force evaluation when computing kinetic energy · 88209091
  Peter Eastman authored Oct 25, 2019
  
  88209091
24 Oct, 2019 15 commits
- Apply changes suggested during review · 80e1b66f
  Andy Simmonett authored Oct 24, 2019
  
  80e1b66f
- make non-primitave types pre increment instead of post increment · c6577ea6
  Frazer Leslie Clews authored Oct 24, 2019
  
  c6577ea6
- Remove system from NHC constructor · cf1d38d8
  Andy Simmonett authored Oct 24, 2019
  
  cf1d38d8
- Correct CUDA NHC implementation · cca3e11a
  Andy Simmonett authored Aug 27, 2019
  
  cca3e11a
- 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
- Initial infrastructure for DrudeVelocityVerletIntegrator · ddaa3664
  Andy Simmonett authored May 20, 2019
  
  ddaa3664
- Nose-Hoover working on CUDA · 6307eb0d
  Andy Simmonett authored May 16, 2019
  
  6307eb0d
- Replaced Nose-Hoover chain label by chain ID · d0a8058d
  Andy Simmonett authored May 14, 2019
  
  d0a8058d
- 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
20 Sep, 2019 1 commit
- Barostats use checkpointed random number generator · d9c27051
  peastman authored Sep 20, 2019
  
  d9c27051
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
06 Feb, 2019 1 commit
- Improved behavior of energy minimizer · a515a27a
  Peter Eastman authored Feb 06, 2019
  
  a515a27a
21 Dec, 2018 1 commit
- Fixed error using 2D tabulated function with CustomHbondForce · efa678e0
  Peter Eastman authored Dec 21, 2018
  
  efa678e0
20 Aug, 2018 1 commit
- Dispersion correction is based on default values of offset parameters · 61b3cd18
  peastman authored Aug 20, 2018
  
  61b3cd18
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
27 Apr, 2018 1 commit
- Reference implementation of vector functions for CustomIntegrator · ad285083
  peastman authored Apr 27, 2018
  
  ad285083