Commits · df07fbe9d84f2a3ea661bef464ed6f49bed96333 · tsoc / openmm

07 Jul, 2016 1 commit
- Implemented parameter derivatives in OpenCL platform · d0d8fe98
  peastman authored Jul 07, 2016
  
  d0d8fe98
06 Jul, 2016 2 commits
- Continuing to implement derivatives with respect to parameters · 8e01339d
  peastman authored Jul 06, 2016
  
  8e01339d
- Beginnings of support for derivatives with respect to parameters · cd566c63
  peastman authored Jul 06, 2016
  
  cd566c63
25 May, 2016 1 commit
- Improved method for resizing neighbor list · 6cc2edd1
  Peter Eastman authored May 25, 2016
  
  6cc2edd1
05 May, 2016 1 commit
- Changing box vectors does not change positions · 32ea2e9d
  Peter Eastman authored May 05, 2016
  
  32ea2e9d
21 Apr, 2016 1 commit
- Unified names of platform properties · f12cb008
  Peter Eastman authored Apr 21, 2016
  
  f12cb008
28 Mar, 2016 1 commit
- Fixed bug using tabulated functions with interaction groups · 52ed82ec
  Peter Eastman authored Mar 28, 2016
  
  52ed82ec
04 Feb, 2016 2 commits
- Fixed compilation error in double precision mode · e726c909
  Peter Eastman authored Feb 04, 2016
  
  e726c909
- Parallelized the code for downloading positions · 8d293880
  Peter Eastman authored Feb 04, 2016
  
  8d293880
21 Jan, 2016 1 commit
- Created property for disabling the PME stream · 3a0fa3b2
  Peter Eastman authored Jan 20, 2016
  
  3a0fa3b2
05 Nov, 2015 1 commit
- Fixed a race condition in energy computation · 5cb6ad03
  Peter Eastman authored Nov 05, 2015
  
  5cb6ad03
04 Nov, 2015 1 commit
- Finished implementing CompoundIntegrator · 5fa6fbc1
  Peter Eastman authored Nov 04, 2015
  
  5fa6fbc1
21 Sep, 2015 1 commit
- Changes to generating nonbonded kernels · a47300e6
  Peter Eastman authored Sep 21, 2015
  
  a47300e6
18 Sep, 2015 1 commit
- Created OpenCL implementation of periodicdistance() · eaef52d9
  peastman authored Sep 18, 2015
  
  eaef52d9
03 Sep, 2015 1 commit
- Added NonbondedForce::getPMEParametersInContext() · 4c6d48ba
  peastman authored Sep 03, 2015
  
  4c6d48ba
02 Sep, 2015 1 commit
- Created OpenCL version of CustomCentroidBondForce · 7893f59a
  peastman authored Sep 02, 2015
  
  7893f59a
27 Aug, 2015 1 commit
- Python 2/3 compatibility in single code base, plus python 3 testing on travis. · b7088b74
  peastman authored Aug 10, 2015
  
  b7088b74
10 Aug, 2015 1 commit
- Ensure neighbor list is large enough on first step · cb599d67
  Peter Eastman authored Aug 10, 2015
  
  cb599d67
29 Jul, 2015 1 commit
- Very minor optimizations · ef627240
  peastman authored Jul 29, 2015
  
  ef627240
17 Jul, 2015 1 commit
- OpenCL CustomIntegrator supports if and while blocks · 9ddded35
  peastman authored Jul 17, 2015
  
  9ddded35
09 Jul, 2015 1 commit
- OpenCL allows different force groups to have different cutoffs · f065df01
  Peter Eastman authored Jul 09, 2015
  
  f065df01
15 May, 2015 1 commit
- Switched over to new Windows pthreads library · 6cf75568
  peastman authored May 15, 2015
  
  6cf75568
22 Apr, 2015 1 commit
- Fixed bug in CustomIntegrator · 4cf66cab
  Peter Eastman authored Apr 22, 2015
  
  4cf66cab
15 Apr, 2015 1 commit
- OpenCL FFT stores only non-redundant elements · ad62d81e
  Peter Eastman authored Apr 15, 2015
  
  ad62d81e
08 Apr, 2015 1 commit
- Implemented an optimized real-to-complex FFT · 9c7898e0
  peastman authored Apr 08, 2015
  
  9c7898e0
03 Apr, 2015 1 commit
- OpenCL FFT supports real-to-complex transforms · 913c6dc3
  Peter Eastman authored Apr 03, 2015
  
  913c6dc3
17 Mar, 2015 1 commit
- CUDA and OpenCL implementations of CMAPTorsionForce::updateParametersInContext() · 6dc2f9a8
  peastman authored Mar 16, 2015
  
  6dc2f9a8
16 Mar, 2015 1 commit
- Added updateParametersInContext() to CMAPTorsionForce, and implemented in reference platform · 474bbf7a
  peastman authored Mar 16, 2015
  
  474bbf7a
06 Mar, 2015 1 commit
- For multi-GPU, exceeding the size of the neighbor list causes the forces to be marked as invalid · bd666c27
  peastman authored Mar 06, 2015
  
  bd666c27
07 Jan, 2015 1 commit
- Began implementing OpenCL support for triclinic boxes · 195bcecf
  Peter Eastman authored Jan 07, 2015
  
  195bcecf
13 Oct, 2014 1 commit
- GBSAOBCForce allows the surface area energy to be changed · 34a604b8
  peastman authored Oct 13, 2014
  
  34a604b8
09 Oct, 2014 1 commit
- Further optimizations to NonbondedForce · 3d1b2186
  peastman authored Oct 09, 2014
  
  3d1b2186
08 Oct, 2014 1 commit
- OpenCL platform does PME on a separate stream · 94aa8c3f
  peastman authored Oct 08, 2014
  
  94aa8c3f
03 Sep, 2014 1 commit
- Created OpenCL version of CustomManyParticleForce (not yet fully debugged) · 6f7dee30
  peastman authored Sep 03, 2014
  
  6f7dee30
02 Jun, 2014 1 commit
- Fixed bug when multiple virtual sites depend on the same particles (see bug 2019) · 496f469a
  peastman authored Jun 02, 2014
  
  496f469a
24 Apr, 2014 1 commit
- Created CUDA and OpenCL implementations of LocalCoordinatesSite · c88213f8
  peastman authored Apr 24, 2014
  
  c88213f8
09 Apr, 2014 1 commit
- Disable OpenCL platform on known-buggy macs · 9edaf653
  Robert McGibbon authored Apr 09, 2014
  
  9edaf653
27 Jan, 2014 1 commit

Tabulated function parameters are hardcoded in the kernel instead of being... · 0a1a011d

peastman authored Jan 27, 2014

Tabulated function parameters are hardcoded in the kernel instead of being stored in an array.  This makes the code simpler and may help performance slightly.

0a1a011d

25 Jan, 2014 1 commit
- Created Discrete2DFunction and Discrete3DFunction · a773952e
  peastman authored Jan 24, 2014
  
  a773952e
24 Jan, 2014 1 commit
- Created Discrete1DFunction · 56e36449
  peastman authored Jan 24, 2014
  
  56e36449