Commits · 72def6fb24c80c1ee390fb6e7e2c758ac4489a7d · tsoc / openmm

24 Jan, 2018 1 commit
- More robust against numerical error · 2855d12e
  Peter Eastman authored Jan 24, 2018
  
  2855d12e
23 Jan, 2018 1 commit
- OpenCL implementation of RMSDForce · 6e29cb3f
  peastman authored Jan 23, 2018
  
  6e29cb3f
22 Jan, 2018 1 commit
- Created RMSD force and reference implementation · dcd63214
  peastman authored Jan 22, 2018
  
  dcd63214
14 Jul, 2017 1 commit
- API and reference implementation of LocalCoordinatesSite depending on arbitrary particles · 26809372
  peastman authored Jul 14, 2017
  
  26809372
03 Jul, 2017 1 commit
- CustomIntegrator avoids extra force computations when UpdateContextState doesn't change them · 717df453
  peastman authored Jul 03, 2017
  
  717df453
08 Jun, 2017 1 commit
- Reference implementation of CustomCVForce · 70cfae96
  peastman authored Jun 08, 2017
  
  70cfae96
25 May, 2017 1 commit
- Reference CustomIntegrator avoids unnecessary force/energy computations · 9d779a39
  peastman authored May 25, 2017
  
  9d779a39
18 May, 2017 1 commit
- Began implementing tabulated functions for CustomIntegrator · 094e6c71
  peastman authored May 18, 2017
  
  094e6c71
06 Mar, 2017 1 commit
- Use C++11 style loops · d314e695
  peastman authored Mar 06, 2017
  
  d314e695
03 Mar, 2017 1 commit
- Use C++11 style loops · 28b79b2f
  peastman authored Mar 03, 2017
  
  28b79b2f
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 2 commits

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 2 commits

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

11 Oct, 2016 1 commit
- Fixed bug in reference implementation of VariableLangevinIntegrator · 38f8ffb5
  Peter Eastman authored Oct 11, 2016
  
  38f8ffb5
11 Aug, 2016 1 commit
- Optimization to CustomNonbondedForce and CustomIntegrator on CPU · bf0b43c5
  peastman authored Aug 11, 2016
  
  bf0b43c5
09 Aug, 2016 1 commit
- Fixed compilation errors on Windows · b683cd81
  peastman authored Aug 09, 2016
  
  b683cd81
25 Jul, 2016 1 commit
- Reference implementation of parameter derivatives for CustomIntegrator · 2a52e208
  peastman authored Jul 25, 2016
  
  2a52e208
13 Jul, 2016 1 commit
- CPU implementation of parameter derivatives for CustomGBForce · ff8cac54
  peastman authored Jul 12, 2016
  
  ff8cac54
12 Jul, 2016 1 commit
- Reference implementation of parameter derivatives for CustomGBForce · aeaa6f2e
  peastman authored Jul 12, 2016
  
  aeaa6f2e
11 Jul, 2016 1 commit
- Use CompiledExpressionSet for reference CustomGBForce · 0b1f03db
  peastman authored Jul 11, 2016
  
  0b1f03db
08 Jul, 2016 1 commit
- Implemented parameter derivatives for CustomCompoundBondForce and CustomCentroidBondForce · f54a0079
  peastman authored Jul 08, 2016
  
  f54a0079
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
27 Jun, 2016 2 commits
- Fixed compilation error on Windows · 133bb74b
  Peter Eastman authored Jun 27, 2016
  
  133bb74b
- Fixed energy error for Drude particle at same location as its parent atom · 9b9002c7
  Peter Eastman authored Jun 27, 2016
  
  9b9002c7
03 Jun, 2016 1 commit
- Fixed incorrect checkpointing of reference random number generator · 813275a0
  peastman authored Jun 03, 2016
  
  813275a0
05 May, 2016 1 commit
- Optimization · 8f532e31
  peastman authored May 05, 2016
  
  8f532e31
29 Apr, 2016 2 commits
- Implemented switching function for GayBerneForce · e45f1f28
  peastman authored Apr 29, 2016
  
  e45f1f28
- Finished reference implementation of GayBerneForce · 505824d6
  peastman authored Apr 29, 2016
  
  505824d6
25 Apr, 2016 1 commit
- Optimized CPU implementation of CustomIntegrator · bf32de7a
  peastman authored Apr 25, 2016
  
  bf32de7a
20 Apr, 2016 1 commit
- Reference implementation of periodic boundary conditions for AMOEBA bonded forces · 94fbbe9c
  Peter Eastman authored Apr 20, 2016
  
  94fbbe9c
12 Apr, 2016 1 commit
- Reference implementation of periodic boundary conditions for bonded forces · 908340c1
  Peter Eastman authored Apr 12, 2016
  
  908340c1
21 Mar, 2016 1 commit
- Continuing reference implementation of Gay-Berne force · 4452d437
  peastman authored Mar 21, 2016
  
  4452d437
17 Mar, 2016 1 commit
- Renamed enums that caused Fortran compiler errors · 1647f1e9
  peastman authored Mar 17, 2016
  
  1647f1e9
19 Feb, 2016 1 commit
- Continuing reference implementation of Gay-Berne force · 4d3b7319
  peastman authored Feb 19, 2016
  
  4d3b7319
16 Feb, 2016 1 commit
- Began writing reference implementation of Gay-Berne force · cd74b977
  peastman authored Feb 16, 2016
  
  cd74b977