Commits · fdfdb0f0d680ff7e211b3e93e399712a9d11561c · tsoc / openmm

06 May, 2020 1 commit
- Cleaned up checkpointing code for NoseHooverIntegrator (#2671) · fdfdb0f0
  peastman authored May 06, 2020
```
* Cleaned up checkpointing code for NoseHooverIntegrator

* Fixed compilation error
```
  fdfdb0f0
05 May, 2020 1 commit

Minor fixes to Nose Hoover code (#2670) · 389f79e6

peastman authored May 05, 2020

* Fixed OpenCL compiler errors

* Fixed incorrect references to BAOAB

* Fixed a method that was incorrectly made public

389f79e6

04 May, 2020 1 commit

Nosé Hoover Middle scheme (#2600) · 5f374e1d

Andy Simmonett authored May 04, 2020

* Convert Nose-Hoover into LF middle scheme by copying NH kernels

* Rebrand VelocityVerletIntegrator as NoseHooverIntegrator

* Consolidate NH tests

* NoseHooverChainKernel begone

* Make Windows builds happy

* Add missing header for Windows build

* Fix mistake in CommonKernels header

* Add 6th Yoshida-Suzuki and make it the default

5f374e1d

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
19 Nov, 2019 1 commit
- Optimized processing of expressions with tabulated functions · 5eb439d8
  peastman authored Nov 19, 2019
  
  5eb439d8
07 Nov, 2019 1 commit
- Fix reference pair integrator, implement hardwall constraint with test · 512328b2
  Andy Simmonett authored Nov 07, 2019
  
  512328b2
24 Oct, 2019 6 commits
- Apply changes suggested during review · 80e1b66f
  Andy Simmonett authored Oct 24, 2019
  
  80e1b66f
- Start implementing changes from review - CUDA broken · 50efef13
  Andy Simmonett authored Aug 14, 2019
  
  50efef13
- 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
- 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
21 Oct, 2019 1 commit
- CPU implementation of BAOABLangevinIntegrator · 8ee2c644
  peastman authored Oct 21, 2019
  
  8ee2c644
18 Oct, 2019 1 commit
- Bug fixes to BAOABLangevinIntegrator · bc71de2c
  Peter Eastman authored Oct 18, 2019
  
  bc71de2c
08 Oct, 2019 1 commit
- CUDA implementation of BAOABLangevinIntegrator · a4bf00ee
  Peter Eastman authored Oct 08, 2019
  
  a4bf00ee
07 Oct, 2019 1 commit
- Reference implementation of BAOABLangevinIntegrator · 6aad09c3
  peastman authored Oct 07, 2019
  
  6aad09c3
11 Sep, 2019 1 commit
- Minor code cleanup to reference platform · eec14ddb
  peastman authored Sep 11, 2019
  
  eec14ddb
23 Jul, 2018 2 commits
- Optimization to custom forces on CPU · 89f52648
  peastman authored Jul 23, 2018
  
  89f52648
- 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
03 Jul, 2018 1 commit
- Code cleanup to reference and CPU platforms · 9f37b18b
  peastman authored Jul 03, 2018
  
  9f37b18b
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
22 Jan, 2018 1 commit
- Created RMSD force and reference implementation · dcd63214
  peastman authored Jan 22, 2018
  
  dcd63214
15 Jun, 2017 1 commit
- Completed OpenCL implementation of CustomCVForce · aee84c82
  peastman authored Jun 15, 2017
  
  aee84c82
08 Jun, 2017 1 commit
- Reference implementation of CustomCVForce · 70cfae96
  peastman authored Jun 08, 2017
  
  70cfae96
13 Jan, 2017 1 commit
- Eliminated RealOpenMM type · a783b996
  peastman authored Jan 13, 2017
  
  a783b996
19 Dec, 2016 2 commits

Updated tests, to compare to Gromacs · 1b31ef62

Andy Simmonett authored Aug 15, 2016

o Added C12 shift term, to match GMX.
o Added tests to compare energies and forces directly to GMX, with and without exclusions.
o Modified set/get LJPME parameters to look similar to electrostatic equivalents.

1b31ef62

Initial reference implementation of LJPME. · 6cc49dbe
Andy Simmonett authored Aug 11, 2016

6cc49dbe

13 Dec, 2016 1 commit
- Hopefully fixed compilation error on Windows · 5447bb74
  peastman authored Dec 12, 2016
  
  5447bb74
01 Dec, 2016 1 commit
- Langevin integrator supports setting friction to 0 · 37a87d8a
  Peter Eastman authored Dec 01, 2016
  
  37a87d8a
18 Nov, 2016 2 commits

Updated tests, to compare to Gromacs · 42e695c7

Andy Simmonett authored Aug 15, 2016

42e695c7

Initial reference implementation of LJPME. · a919ab44
Andy Simmonett authored Aug 11, 2016

a919ab44

11 Aug, 2016 1 commit
- Optimization to CustomNonbondedForce and CustomIntegrator on CPU · bf0b43c5
  peastman authored Aug 11, 2016
  
  bf0b43c5
25 Jul, 2016 1 commit
- Reference implementation of parameter derivatives for CustomIntegrator · 2a52e208
  peastman authored Jul 25, 2016
  
  2a52e208
13 Jul, 2016 1 commit
- CPU implementation of parameter derivatives for CustomGBForce · ff8cac54
  peastman authored Jul 12, 2016
  
  ff8cac54
12 Jul, 2016 1 commit
- Reference implementation of parameter derivatives for CustomGBForce · aeaa6f2e
  peastman authored Jul 12, 2016
  
  aeaa6f2e
11 Jul, 2016 1 commit
- Use CompiledExpressionSet for reference CustomGBForce · 0b1f03db
  peastman authored Jul 11, 2016
  
  0b1f03db