Commits · 610e92fa5f79fbc8cc48ea96d221b0583f817839 · tsoc / openmm

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

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

27 Feb, 2020 4 commits
- Add helper code to set Drude temperatures, clean up common functionality · 5658bac6
  Andy Simmonett authored Jan 21, 2020
  
  5658bac6
- First steps towards DrudeIntegrator base class · 9f06b047
  Andy Simmonett authored Jan 20, 2020
  
  9f06b047
- Fix small bug in Drude velocity assignment · 19914cd4
  Andy Simmonett authored Jan 16, 2020
  
  19914cd4
- Init Drude velocities (relative temp is bad currently) · 456d880f
  Andy Simmonett authored Jan 15, 2020
  
  456d880f
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 1 commit
- Clean up NHC interface and fix bug in swig generator · b3be7aec
  Andy Simmonett authored Nov 01, 2019
  
  b3be7aec
24 Oct, 2019 5 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
- Add Drude Nose-Hoover capability, with tests · f5df1076
  Andy Simmonett authored May 29, 2019
  
  f5df1076
- Initial infrastructure for DrudeVelocityVerletIntegrator · ddaa3664
  Andy Simmonett authored May 20, 2019
  
  ddaa3664
21 Sep, 2016 1 commit
- updateParametersInContext() causes stateChanged() to be called · 599a2cda
  peastman authored Sep 21, 2016
  
  599a2cda
17 Sep, 2015 1 commit
- Reference implementation of hard wall constraint for DrudeLangevinIntegrator · 1dfa0e59
  peastman authored Sep 17, 2015
  
  1dfa0e59
10 Jun, 2015 1 commit
- Fix more integrators · 8be6e843
  Kyle Beauchamp authored Jun 10, 2015
  
  8be6e843
10 Jan, 2015 1 commit
- The Drude and RPMD plugins both also use random numbers -- change default seed · be8bd376
  Jason Swails authored Jan 10, 2015
```
to 0 here as well.
```
  be8bd376
18 Nov, 2014 1 commit
- DrudeForce did not implement getBondedParticles() · 8fb1f4dc
  peastman authored Nov 18, 2014
  
  8fb1f4dc
05 Sep, 2014 1 commit
- Added a missing return statement · 4c815965
  peastman authored Sep 05, 2014
  
  4c815965
20 May, 2014 2 commits
- fix capitalization · 98d61e10
  Robert McGibbon authored May 20, 2014
  
  98d61e10
- Seed the rng from urandom · 4b1c362c
  Robert McGibbon authored May 19, 2014
  
  4b1c362c
01 May, 2014 1 commit
- DrudeForce was ignoring force groups (see bug 2012) · 11ef1e01
  peastman authored May 01, 2014
  
  11ef1e01
23 May, 2013 1 commit
- Created DrudeSCFIntegrator, including reference implementation · 7cbb8a01
  peastman authored May 22, 2013
  
  7cbb8a01
14 May, 2013 1 commit
- Began implementing Drude plugin · 31d761d5
  Peter Eastman authored May 14, 2013
  
  31d761d5