Commits · 2da337e981e383e2c0fcd94d3c07e04b4ed627cc · tsoc / openmm

23 Dec, 2020 1 commit
- Fixed potential out of range index (#2960) · 84132b19
  peastman authored Dec 23, 2020
  
  84132b19
25 Nov, 2020 1 commit
- Fixed error using periodic exceptions with PME (#2935) · b49b82ef
  peastman authored Nov 24, 2020
  
  b49b82ef
28 Jul, 2020 1 commit
- States can save integrator parameters · 46098e35
  peastman authored Jul 28, 2020
  
  46098e35
24 Jun, 2020 1 commit
- Periodic 2D and 3D continuous functions in Reference platform · 1f754f1f
  Charlles Abreu authored Jun 23, 2020
  
  1f754f1f
01 Jun, 2020 1 commit
- Fixed check for changed exceptions · a7c50469
  peastman authored Jun 01, 2020
  
  a7c50469
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
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

14 Apr, 2020 1 commit
- Fixed an edge condition that could cause errors in CMAPTorsionForce · 09d17766
  peastman authored Apr 14, 2020
  
  09d17766
05 Apr, 2020 1 commit
- Continuous1DFunction evaluation with periodic=true · 50bb275a
  Charlles Abreu authored Apr 05, 2020
  
  50bb275a
31 Mar, 2020 1 commit
- Direct value return in Continuous1DFunction.getPeriodic · a39e5bee
  Charlles Abreu authored Mar 31, 2020
  
  a39e5bee
28 Mar, 2020 3 commits
- Continuous1DFunction with setPeriodic and getPeriodic methods · 8097a594
  Charlles Abreu authored Mar 28, 2020
  
  8097a594
- Elimination of ContinuousPeriodic1DFunction class · fbfc55a5
  Charlles Abreu authored Mar 28, 2020
  
  fbfc55a5
- Periodic 1D tabulated function via optional argument · eacb6882
  Charlles Abreu authored Mar 28, 2020
  
  eacb6882
25 Mar, 2020 1 commit
- Implementation of ContinuousPeriodic1DFunction: Reference platform · ce7da176
  Charlles Abreu authored Mar 25, 2020
  
  ce7da176
23 Mar, 2020 1 commit

Remove unused variables (#2605) · a752d258

Alex Henrie authored Mar 23, 2020

* Remove unused variable from CpuCustomGBForce::calculateIxn

* Remove unused variable from CpuCalcCustomManyParticleForceKernel::initialize

* Remove unused variable from CudaCalcCustomCVForceKernel::initialize

* Remove unused variable from ReferenceCalcCustomManyParticleForceKernel::initialize

* Remove unused variables from ReferenceObc::computeBornEnergyForces

* Remove unused variable from AmoebaTorsionTorsionForceProxy::serialize

a752d258

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
11 Dec, 2019 1 commit
- Clean up reference code, fix silly CUDA bug I just introduced · 2c78200c
  Andy Simmonett authored Dec 11, 2019
  
  2c78200c
19 Nov, 2019 1 commit
- Optimized processing of expressions with tabulated functions · 5eb439d8
  peastman authored Nov 19, 2019
  
  5eb439d8
15 Nov, 2019 1 commit
- Apply more cleanup after last review round. · 79ed6274
  Andy Simmonett authored Nov 15, 2019
  
  79ed6274
12 Nov, 2019 1 commit
- Add CUDA and OpenCL hardwall constraints and Drude integration with serialization · 7f1dd6a3
  Andy Simmonett authored Nov 12, 2019
  
  7f1dd6a3
07 Nov, 2019 1 commit
- Fix reference pair integrator, implement hardwall constraint with test · 512328b2
  Andy Simmonett authored Nov 07, 2019
  
  512328b2
25 Oct, 2019 1 commit
- Avoid unnecessary force evaluation when computing kinetic energy · 88209091
  Peter Eastman authored Oct 25, 2019
  
  88209091
24 Oct, 2019 10 commits
- 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
- Add Cuda velocity verlet implementation, correct virtual site computation · 6ed75b19
  Andy Simmonett authored May 13, 2019
  
  6ed75b19
- 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
18 Oct, 2019 1 commit
- Bug fixes to BAOABLangevinIntegrator · bc71de2c
  Peter Eastman authored Oct 18, 2019
  
  bc71de2c
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
10 Sep, 2019 1 commit
- Added max step size option to variable step size integrators · 0620a02f
  peastman authored Sep 10, 2019
  
  0620a02f