Commits · 915b84f678cb66a36985ec82a87739b8c4a7d3af · tsoc / openmm

03 May, 2017 1 commit
- Added option for CPU PME to be deterministic · b5d4b517
  peastman authored May 03, 2017
  
  b5d4b517
15 Feb, 2017 1 commit
- Use lambdas for thread pool tasks · 859bfd6c
  peastman authored Feb 15, 2017
  
  859bfd6c
13 Jan, 2017 1 commit
- Eliminated RealOpenMM type · a783b996
  peastman authored Jan 13, 2017
  
  a783b996
19 Dec, 2016 3 commits

Implemented real space CPU LJPME terms. · e8cdf374

Andy Simmonett authored Aug 17, 2016

o Only reference reciprocal space code works, for now.
o Vector lengths of 4 and 8 implemented and tested.
o Tests pass for Reference and CPU platforms.

e8cdf374

Updated tests, to compare to Gromacs · 1b31ef62

Andy Simmonett authored Aug 15, 2016

o Added C12 shift term, to match GMX.
o Added tests to compare energies and forces directly to GMX, with and without exclusions.
o Modified set/get LJPME parameters to look similar to electrostatic equivalents.

1b31ef62

Initial reference implementation of LJPME. · 6cc49dbe
Andy Simmonett authored Aug 11, 2016

6cc49dbe

01 Dec, 2016 1 commit
- Langevin integrator supports setting friction to 0 · 37a87d8a
  Peter Eastman authored Dec 01, 2016
  
  37a87d8a
18 Nov, 2016 3 commits

Implemented real space CPU LJPME terms. · 40a7363d

Andy Simmonett authored Aug 17, 2016

o Only reference reciprocal space code works, for now.
o Vector lengths of 4 and 8 implemented and tested.
o Tests pass for Reference and CPU platforms.

40a7363d

Updated tests, to compare to Gromacs · 42e695c7

Andy Simmonett authored Aug 15, 2016

42e695c7

Initial reference implementation of LJPME. · a919ab44
Andy Simmonett authored Aug 11, 2016

a919ab44

15 Aug, 2016 1 commit
- Empty interaction group should produce no interactions · 8a9a5026
  peastman authored Aug 15, 2016
  
  8a9a5026
11 Aug, 2016 1 commit
- Optimization to CustomNonbondedForce and CustomIntegrator on CPU · bf0b43c5
  peastman authored Aug 11, 2016
  
  bf0b43c5
10 Aug, 2016 1 commit
- Optimization to CustomGBForce on CPU · 1c416f54
  peastman authored Aug 10, 2016
  
  1c416f54
09 Aug, 2016 1 commit
- Fixed compilation errors on Windows · b683cd81
  peastman authored Aug 09, 2016
  
  b683cd81
13 Jul, 2016 1 commit
- CPU implementation of parameter derivatives for CustomGBForce · ff8cac54
  peastman authored Jul 12, 2016
  
  ff8cac54
07 Jul, 2016 1 commit
- Implemented parameter derivatives in CPU platform · 77fe86e4
  peastman authored Jul 07, 2016
  
  77fe86e4
06 Jul, 2016 1 commit
- Continuing to implement derivatives with respect to parameters · 8e01339d
  peastman authored Jul 06, 2016
  
  8e01339d
06 May, 2016 1 commit
- CPU GayBerneForce uses common neighbor list · 0e683e8d
  peastman authored May 05, 2016
  
  0e683e8d
05 May, 2016 1 commit
- CPU platform shares neighbor list between forces · 57812e24
  peastman authored May 05, 2016
  
  57812e24
03 May, 2016 1 commit
- Parallelized CPU implementation of GayBerneForce · 3741c957
  peastman authored May 02, 2016
  
  3741c957
02 May, 2016 1 commit
- Created CPU implementation of GayBerneForce · 6c1d5eb1
  peastman authored May 02, 2016
  
  6c1d5eb1
21 Apr, 2016 1 commit
- Unified names of platform properties · f12cb008
  Peter Eastman authored Apr 21, 2016
  
  f12cb008
12 Apr, 2016 1 commit
- Reference implementation of periodic boundary conditions for bonded forces · 908340c1
  Peter Eastman authored Apr 12, 2016
  
  908340c1
28 Sep, 2015 1 commit
- Further optimizations to CPU platform · 40947735
  peastman authored Sep 28, 2015
  
  40947735
24 Sep, 2015 1 commit
- Optimizations to CPU platform · 02825c46
  peastman authored Sep 24, 2015
  
  02825c46
03 Sep, 2015 1 commit
- Added NonbondedForce::getPMEParametersInContext() · 4c6d48ba
  peastman authored Sep 03, 2015
  
  4c6d48ba
16 Jul, 2015 1 commit
- Began overhaul of CUDA CustomIntegrator in preparation for supporting flow control · 59c809c0
  peastman authored Jul 16, 2015
  
  59c809c0
14 May, 2015 1 commit
- Tabulated erfc() to improve accuracy of energies · 15465af0
  peastman authored May 14, 2015
  
  15465af0
14 Apr, 2015 1 commit
- Optimization to CPU nonbonded forces · 05381ef1
  peastman authored Apr 14, 2015
  
  05381ef1
10 Apr, 2015 1 commit
- Optimizations to neighbor list construction · 95423468
  peastman authored Apr 10, 2015
  
  95423468
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
20 Feb, 2015 1 commit
- Moved reference platform classes into OpenMM namespace · 9111cca0
  peastman authored Feb 20, 2015
  
  9111cca0
19 Dec, 2014 1 commit
- Use templates to improve performance when not using triclinic boxes · b3bab499
  peastman authored Dec 19, 2014
  
  b3bab499
17 Dec, 2014 1 commit
- Continuing to implement triclinic boxes in CPU platform · 78e5f13a
  peastman authored Dec 16, 2014
  
  78e5f13a
16 Dec, 2014 1 commit
- CpuNeighborList correctly handles triclinic boxes · 4193a416
  peastman authored Dec 16, 2014
  
  4193a416
10 Dec, 2014 1 commit
- Began implementing triclinic boxes for CPU platform · 4b6f53e5
  peastman authored Dec 10, 2014
  
  4b6f53e5
13 Oct, 2014 1 commit
- GBSAOBCForce allows the surface area energy to be changed · 34a604b8
  peastman authored Oct 13, 2014
  
  34a604b8
07 Oct, 2014 3 commits
- More optimizations to CpuCustomGBForce · 4c8750ad
  peastman authored Oct 07, 2014
  
  4c8750ad
- Very minor optimization to CpuCustomGBForce · ea435536
  peastman authored Oct 07, 2014
  
  ea435536
- Parallelized CpuCustomGBForce · 6a4ac837
  peastman authored Oct 07, 2014
  
  6a4ac837