Commits · b7c9526aa79796e4c3ee9e6be9e38ced047e443f · tsoc / openmm

22 Mar, 2021 1 commit

Converted RPMD plugin to common platform (#3079) · be19e022

Peter Eastman authored Mar 22, 2021

* Converted RPMD plugin to common platform

* Merged RPMD tests for different platforms

* Try to fix errors on CPU OpenCL

be19e022

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

24 Mar, 2017 1 commit
- Use C++11 style loops · 083bc501
  peastman authored Mar 24, 2017
  
  083bc501
23 Nov, 2015 1 commit
- Fixed bug in getState() when enforcing periodic boundary conditions · 6463111f
  peastman authored Nov 23, 2015
  
  6463111f
02 Nov, 2015 1 commit
- Update RPMD enforcePeriodicBox to support triclinic unit cells · 89904a9e
  Robert McGibbon authored Nov 02, 2015
  
  89904a9e
30 Jun, 2015 1 commit
- Fixed bug in RPMD contractions · e06d55f2
  peastman authored Jun 30, 2015
  
  e06d55f2
10 Jun, 2015 1 commit
- Fix more integrators · 8be6e843
  Kyle Beauchamp authored Jun 10, 2015
  
  8be6e843
18 Feb, 2015 1 commit
- Created RPMDMonteCarloBarostat · 5c7321ca
  peastman authored Feb 18, 2015
  
  5c7321ca
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
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
13 Mar, 2014 1 commit
- Created RPMDIntegrator::getTotalEnergy() · 66738579
  peastman authored Mar 13, 2014
  
  66738579
08 Oct, 2013 1 commit
- Added option to omit PILE thermostat from RPMD · 3e36fd7e
  peastman authored Oct 08, 2013
  
  3e36fd7e
30 May, 2013 1 commit
- Created API and reference implementation for ring polymer contraction · c0ccf9e3
  peastman authored May 30, 2013
  
  c0ccf9e3
10 Apr, 2013 1 commit
- RPMD supports virtual sites · 3e7616fc
  Peter Eastman authored Apr 10, 2013
  
  3e7616fc
09 Apr, 2013 1 commit
- RPMDIntegrator throws an exception if the System includes virtual sites · d5b80604
  Peter Eastman authored Apr 09, 2013
  
  d5b80604
05 Apr, 2013 1 commit
- RPMDIntegrator::getState() applies periodic boundary conditions based on copy 0 (see bug 1833) · 9a55eeec
  Peter Eastman authored Apr 05, 2013
  
  9a55eeec
22 Mar, 2013 1 commit
- Replaced lots of tabs with spaces · b723e4af
  Peter Eastman authored Mar 22, 2013
  
  b723e4af
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
10 Jan, 2013 1 commit
- Prevent exception when calling getState() before step() has been called. · 1375899c
  Peter Eastman authored Jan 10, 2013
  
  1375899c
12 Dec, 2012 1 commit
- Fixed compilation errors on Windows · b256555e
  Peter Eastman authored Dec 12, 2012
  
  b256555e
05 Nov, 2012 1 commit
- Created CUDA implementation of RPMD · 05198df6
  Peter Eastman authored Nov 05, 2012
  
  05198df6
30 Oct, 2012 1 commit
- Fixed compilation errors · 4e280d49
  Peter Eastman authored Oct 30, 2012
  
  4e280d49
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
21 Mar, 2012 1 commit
- Added option to RPMDIntegrator.getState() to specify force groups · 90007de2
  Peter Eastman authored Mar 21, 2012
  
  90007de2
08 Nov, 2011 1 commit
- Throw an exception if RPMDIntegrator is used with constraints · 8217295b
  Peter Eastman authored Nov 08, 2011
  
  8217295b
06 Oct, 2011 1 commit
- Fixed bug in OpenCL RPMD implementation · ab60bff4
  Peter Eastman authored Oct 06, 2011
  
  ab60bff4
30 Sep, 2011 1 commit
- Added enforcePeriodicBox flag to RPMDIntegrator::getState() · e772769e
  Peter Eastman authored Sep 30, 2011
  
  e772769e
11 Aug, 2011 1 commit
- Fixed compilation error · f355f568
  Peter Eastman authored Aug 11, 2011
  
  f355f568
04 Aug, 2011 1 commit
- Cleaning up the RPMD code · c67aed53
  Peter Eastman authored Aug 04, 2011
  
  c67aed53
19 Jul, 2011 1 commit
- Converted RPMD plugin to use a velocity verlet type integrator · 01da523c
  Peter Eastman authored Jul 19, 2011
  
  01da523c
17 Jun, 2011 1 commit
- Continuing reference implementation of RPMD · 47e03b07
  Peter Eastman authored Jun 17, 2011
  
  47e03b07
01 Jun, 2011 1 commit
- Initial implementation of RPMD plugin · 18a837c0
  Peter Eastman authored Jun 01, 2011
  
  18a837c0