Commits · 779400a1e3fdc988e84fa7aed760ac95d81c179c · tsoc / openmm

20 Sep, 2021 1 commit
- Optimized computing long range correction for CustomNonbondedForce (#3236) · 779400a1
  Peter Eastman authored Sep 19, 2021
  
  779400a1
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
21 Oct, 2019 1 commit
- CPU implementation of BAOABLangevinIntegrator · 8ee2c644
  peastman authored Oct 21, 2019
  
  8ee2c644
30 Nov, 2018 1 commit
- Completed CPU implementation of LJPME · 23c64e49
  peastman authored Nov 30, 2018
  
  23c64e49
03 Jul, 2018 1 commit
- Code cleanup to reference and CPU platforms · 9f37b18b
  peastman authored Jul 03, 2018
  
  9f37b18b
25 Jun, 2018 1 commit
- OpenCL implementation of parameter offsets for NonbondedForce · 73714806
  peastman authored Jun 25, 2018
  
  73714806
21 Jun, 2018 1 commit
- CPU implementation of parameter offsets for NonbondedForce · 3040bf9d
  peastman authored Jun 21, 2018
  
  3040bf9d
30 May, 2018 1 commit
- CPU platform supports multiple NonbondedForces · 402e01b2
  peastman authored May 30, 2018
  
  402e01b2
28 Jun, 2017 1 commit
- Fixed bug in CustomGBForce · b2e9b5ac
  Peter Eastman authored Jun 28, 2017
  
  b2e9b5ac
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

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

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
05 May, 2016 1 commit
- CPU platform shares neighbor list between forces · 57812e24
  peastman authored May 05, 2016
  
  57812e24
02 May, 2016 1 commit
- Created CPU implementation of GayBerneForce · 6c1d5eb1
  peastman authored May 02, 2016
  
  6c1d5eb1
12 Apr, 2016 1 commit
- Reference implementation of periodic boundary conditions for bonded forces · 908340c1
  Peter Eastman authored Apr 12, 2016
  
  908340c1
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
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
06 Oct, 2014 2 commits
- More optimizations to CPU CustomGBForce · 4d827cd9
  peastman authored Oct 06, 2014
  
  4d827cd9
- Began creating CPU version of CustomGBForce · 468a8a5c
  peastman authored Oct 06, 2014
  
  468a8a5c
09 Aug, 2014 1 commit
- Began working on CPU implementation of CustomManyParticleForce · b2ce1c29
  peastman authored Aug 08, 2014
  
  b2ce1c29
17 Mar, 2014 2 commits
- Began parallelizing CPU implementation of CustomNonbondedForce · c053a59a
  peastman authored Mar 17, 2014
  
  c053a59a
- Began creating CPU implementation of CustomNonbondedForce · 7ab954bb
  peastman authored Mar 17, 2014
  
  7ab954bb
22 Jan, 2014 2 commits
- Parallelized the initialization of positions and forces in the CPU platform · 146b66bd
  peastman authored Jan 22, 2014
  
  146b66bd
- Parallelized the computation of torsions with CPU platform · 543d51d7
  peastman authored Jan 22, 2014
  
  543d51d7
21 Dec, 2013 1 commit
- Parallelized summing the forces from different threads · 8bdf0829
  peastman authored Dec 20, 2013
  
  8bdf0829
19 Dec, 2013 2 commits
- Parallelized LangevinIntegrator for CPU platform · ddf1216d
  peastman authored Dec 19, 2013
  
  ddf1216d
- Automatically select whether to use the SSE or AVX version of CpuNonbondedForce · d4af8747
  peastman authored Dec 18, 2013
  
  d4af8747
04 Nov, 2013 1 commit
- Created optimized CPU version of GBSAOBCForce · c97ca97b
  peastman authored Nov 04, 2013
  
  c97ca97b
01 Nov, 2013 1 commit
- Centralized the forces, positions, and thread pool so they can be shared between kernels · be61ee5b
  peastman authored Nov 01, 2013
  
  be61ee5b