Commits · b4543a46335e7dff5d1c2555d1ec98389e2f4dfb · tsoc / openmm

"tests/TestNoseHooverThermostat.h" did not exist on "f14182c5dbe96961440f055fd15d3fc2811db9e0"

18 Aug, 2020 1 commit

Updated to latest values for physical constants (#2802) · b4543a46

peastman authored Aug 18, 2020

* Updated to latest values for physical constants

* Updated documentation on physical constants

* Updated Python unit definitions

* Fixed constants in test case

* Added a comment

b4543a46

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

12 Mar, 2020 1 commit
- setVelocitiesToTemperature() applies offset for leapfrog integrators · b815ce03
  peastman authored Mar 12, 2020
  
  b815ce03
28 Feb, 2020 1 commit
- Attempting to get more info from Jenkins · 58d2619e
  Andy Simmonett authored Feb 28, 2020
  
  58d2619e
27 Feb, 2020 4 commits
- Loosen temperature check criteria in DrudeNoseHoover tests · dc5a043c
  Andy Simmonett authored Jan 23, 2020
  
  dc5a043c
- Clean up Drude Nose Hoover test · ecbd2066
  Andy Simmonett authored Jan 22, 2020
  
  ecbd2066
- Add initial temperature Drude tests · ae978238
  Andy Simmonett authored Jan 21, 2020
  
  ae978238
- Consolidate Drude platform tests · 4a0d763c
  Andy Simmonett authored Jan 16, 2020
  
  4a0d763c
20 Dec, 2019 1 commit
- Clean up Drude NHC test · 44dca26d
  Andy Simmonett authored Dec 20, 2019
  
  44dca26d
11 Dec, 2019 1 commit
- Remove short run Drude test · d6fe5f61
  Andy Simmonett authored Dec 11, 2019
  
  d6fe5f61
04 Dec, 2019 1 commit
- Fix to test tolerance and superfluous loop · 1fea6058
  Andy Simmonett authored Dec 04, 2019
  
  1fea6058
02 Dec, 2019 1 commit
- Fix Nose Hoover tests to perform more meaningful comparison and checkpoint testing · c0f7ca70
  Andy Simmonett authored Dec 02, 2019
  
  c0f7ca70
15 Nov, 2019 1 commit
- Apply more cleanup after last review round. · 79ed6274
  Andy Simmonett authored Nov 15, 2019
  
  79ed6274
12 Nov, 2019 2 commits
- Add extra test to compare DrudeNoseHoover across platforms · 529bf0f2
  Andy Simmonett authored Nov 12, 2019
  
  529bf0f2
- 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
04 Nov, 2019 1 commit
- Small fix for travis, make NHC public and add serialization code · 5cef29ce
  Andy Simmonett authored Nov 04, 2019
  
  5cef29ce
24 Oct, 2019 4 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
21 Apr, 2016 1 commit
- Unified names of platform properties · f12cb008
  Peter Eastman authored Apr 21, 2016
  
  f12cb008
14 Jul, 2014 1 commit
- Fixed some incorrect test cases. · 1aa01b1d
  peastman authored Jul 14, 2014
  
  1aa01b1d
08 Jul, 2013 1 commit

Platform specific header files get installed. This allows plugins to be built... · 300758a5

peastman authored Jul 08, 2013

Platform specific header files get installed.  This allows plugins to be built with just an OpenMM installation, not a full source tree.

300758a5

24 May, 2013 1 commit
- Created CUDA implementation of DrudeSCFIntegrator · 8f5c9840
  peastman authored May 23, 2013
  
  8f5c9840
23 May, 2013 1 commit
- Created DrudeSCFIntegrator, including reference implementation · 7cbb8a01
  peastman authored May 22, 2013
  
  7cbb8a01
15 May, 2013 2 commits
- Created CUDA implementation of DrudeForce and DrudeLangevinIntegrator · 09a8475d
  Peter Eastman authored May 15, 2013
  
  09a8475d
- Bug fixes to reference implementation of DrudeLangevinIntegrator · c7711f74
  Peter Eastman authored May 15, 2013
  
  c7711f74
14 May, 2013 1 commit
- Began implementing Drude plugin · 31d761d5
  Peter Eastman authored May 14, 2013
  
  31d761d5
27 Sep, 2012 1 commit
- Fixed test cases that used a Context without setting positions · 01269257
  Peter Eastman authored Sep 27, 2012
  
  01269257
31 Jan, 2012 1 commit
- Added index bounds checking to lots of methods · a566a074
  Peter Eastman authored Jan 31, 2012
  
  a566a074
14 Jul, 2009 1 commit
- Renamed OpenMMContext to Context · a4020466
  Peter Eastman authored Jul 14, 2009
  
  a4020466
21 Apr, 2009 1 commit
- Moved header files into an openmm subdirectory · 644cc275
  Peter Eastman authored Apr 21, 2009
  
  644cc275
17 Apr, 2009 1 commit

Modified the API for lots of classes so that the number of... · 64493da6

Peter Eastman authored Apr 17, 2009

Modified the API for lots of classes so that the number of particles/bonds/etc. need not be specified in the constructor.

64493da6

22 Oct, 2008 1 commit
- Renamed "atoms" to "particles" · 62c4fd53
  Peter Eastman authored Oct 22, 2008
  
  62c4fd53
25 Apr, 2008 1 commit
- Continuing to implement ReferencePlatform (implemented kinetic energy... · 85da5e0f
  Peter Eastman authored Apr 25, 2008
```
Continuing to implement ReferencePlatform (implemented kinetic energy calculation and LangevinIntegrator)
```
  85da5e0f
22 Apr, 2008 1 commit
- Continuing to implement ReferencePlatform (kernels for StandardMMForceField are done). · 2a530882
  Peter Eastman authored Apr 22, 2008
  
  2a530882
17 Apr, 2008 1 commit

Created a test case for StandardMMForceFieldImpl's findExclusions() method. ... · 27a2456b

Peter Eastman authored Apr 17, 2008

Created a test case for StandardMMForceFieldImpl's findExclusions() method.  Fixed some bugs that it found.  Created a CMake script and configured it for building and running test cases.

27a2456b

16 Apr, 2008 1 commit
- Reorganization of the OpenMM source code · 0e879806
  Peter Eastman authored Apr 16, 2008
  
  0e879806