Commits · 8f123ef287693bb4b553163a9d5fd101ea9e4462 · tsoc / openmm

04 Jul, 2023 1 commit
- Fixed DOF calculation for NoseHooverIntegrator (#4128) · 644dc1ec
  Peter Eastman authored Jul 03, 2023
  
  644dc1ec
31 Jan, 2023 1 commit
- fix typos (#3920) · 6b51520c
  oxdc authored Feb 01, 2023
  
  6b51520c
18 Oct, 2021 1 commit

Added lots of checks for invalid parameter values (#3286) · 610e92fa

Peter Eastman authored Oct 18, 2021

* Added lots of checks for invalid parameter values

* Fixed test failures

* More checks for incorrect parameters

* Fixed test failures

610e92fa

16 Nov, 2020 1 commit
- Fixed check for subsystem thermostats (#2924) · 2e2eb7af
  peastman authored Nov 16, 2020
  
  2e2eb7af
28 Jul, 2020 1 commit
- States can save integrator parameters · 694c3930
  peastman authored Jul 28, 2020
  
  694c3930
27 May, 2020 1 commit
- Added Integrator.setIntegrationForceGroups() · 4a30156a
  peastman authored May 27, 2020
  
  4a30156a
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
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

28 Feb, 2020 1 commit
- Attempt to apply KE computation optimization and corresponding fix from #2524 · 90f0d823
  Andy Simmonett authored Feb 27, 2020
  
  90f0d823
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
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
- 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
- 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
10 Sep, 2019 1 commit
- Added max step size option to variable step size integrators · 0620a02f
  peastman authored Sep 10, 2019
  
  0620a02f
10 Jun, 2015 1 commit
- Add check for null context inside integrator.step() · a2438509
  Kyle Beauchamp authored Jun 10, 2015
  
  a2438509
05 Jan, 2015 1 commit
- Attempt to move the implementation of separate osrngseed() calls for each · e04a7368
  Jason Swails authored Jan 05, 2015
```
Context into the platform rather than hacked into getRandomNumberSeed...

Someone please check this.
```
  e04a7368
03 Dec, 2014 1 commit
- Fixed uninitialized memory in variable step size integrators · a7ab2753
  peastman authored Dec 03, 2014
  
  a7ab2753
20 May, 2014 2 commits
- separate files · 46b35a36
  Robert McGibbon authored May 19, 2014
  
  46b35a36
- Seed the rng from urandom · 4b1c362c
  Robert McGibbon authored May 19, 2014
  
  4b1c362c
03 Apr, 2013 1 commit
- Reduced default constraint tolerance to 1e-5 · 293eccf9
  Peter Eastman authored Apr 03, 2013
  
  293eccf9
12 Jan, 2013 1 commit
- Fixed segfault when deleting the Context and Integrator in the wrong order · 1f7b71c5
  Peter Eastman authored Jan 12, 2013
  
  1f7b71c5
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
28 Jun, 2012 1 commit
- Fixed more destructor order errors · bcf95386
  Peter Eastman authored Jun 28, 2012
  
  bcf95386
14 May, 2012 1 commit
- Created templatized interface for Kernel, which made a lot of code that invokes kernels cleaner. · b4044e73
  Peter Eastman authored May 14, 2012
  
  b4044e73
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