Commits · ba9f6b0a33ba72965d62998d46ef98b2a167d640 · tsoc / openmm

04 Feb, 2020 1 commit
- Converted from BAOAB to leapfrog · ba9f6b0a
  Peter Eastman authored Feb 03, 2020
  
  ba9f6b0a
28 Jan, 2020 1 commit
- Fixed error on CPU platform when forces disagree about whether the system is periodic · b456b980
  peastman authored Jan 28, 2020
  
  b456b980
01 Nov, 2019 1 commit
- Prevent memory from exploding when particles get too spread out · 9930e6f6
  peastman authored Nov 01, 2019
  
  9930e6f6
21 Oct, 2019 1 commit
- CPU implementation of BAOABLangevinIntegrator · 8ee2c644
  peastman authored Oct 21, 2019
  
  8ee2c644
11 Sep, 2019 1 commit
- Minor code cleanup to reference platform · eec14ddb
  peastman authored Sep 11, 2019
  
  eec14ddb
24 Jun, 2019 1 commit
- Fixed error applying parameter offsets with CPU platform · 35b7189c
  Peter Eastman authored Jun 24, 2019
  
  35b7189c
09 Apr, 2019 1 commit

Created HippoNonbondedForce (#2296) · 1eec1e15

peastman authored Apr 09, 2019

* Created API for HIPPO force field

* Beginning of reference implementation of HIPPO

* Continuing reference implementation of HIPPO

* Continuing reference implementation of HIPPO

* Continuing reference implementation of HIPPO

* Continuing reference implementation of HIPPO

* Continuing reference implementation of HIPPO

* Continuing reference implementation of HIPPO

* Continuing reference implementation of HIPPO

* Completed reference of HIPPO with no cutoff

* Beginning cutoffs/PME for reference implementation of HIPPO

* Continuing PME for reference implementation of HIPPO

* Continuing PME for reference implementation of HIPPO

* Continuing PME for reference implementation of HIPPO

* Completed reference implementation of HIPPO

* Cleanup and optimization to HIPPO reference

* Further cleanup to HIPPO

* Combined direct space interactions into a single loop

* Compute direct space interactions in quasi-internal frame

* Beginning of CUDA implementation of HIPPO

* Continuing CUDA implementation of HIPPO

* Continuing CUDA implementation of HIPPO

* Continuing CUDA implementation of HIPPO

* Continuing CUDA implementation of HIPPO

* Continuing CUDA implementation of HIPPO

* Continuing CUDA implementation of HIPPO

* Continuing CUDA implementation of HIPPO

* Continuing CUDA implementation of HIPPO

* Continuing CUDA implementation of HIPPO

* Continuing CUDA implementation of HIPPO

* Continuing CUDA implementation of HIPPO

* Continuing CUDA implementation of HIPPO

* Continuing CUDA implementation of HIPPO

* Finished CUDA implementation of HIPPO

* More features and test cases for HippoNonbondedForce

* Serialization and Python API for HippoNonbondedForce

* Fixed sign error in computing forces

1eec1e15

20 Mar, 2019 1 commit
- Improved performance of interaction groups on CPU · b26b74c0
  Peter Eastman authored Mar 19, 2019
  
  b26b74c0
30 Nov, 2018 1 commit
- Completed CPU implementation of LJPME · 23c64e49
  peastman authored Nov 30, 2018
  
  23c64e49
10 Oct, 2018 1 commit
- Fixed error in parameter offsets for nonbonded exceptions · d1c6b858
  Peter Eastman authored Oct 10, 2018
  
  d1c6b858
23 Sep, 2018 1 commit
- Fixed bugs in particle parameter offsets · b4c0bf3e
  peastman authored Sep 23, 2018
  
  b4c0bf3e
25 Jul, 2018 1 commit
- Replaced gmx_atomic with C++ atomic · 72bfef12
  peastman authored Jul 25, 2018
  
  72bfef12
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
13 Mar, 2018 2 commits
- Fixed uninitialized memory · 98b4d1b7
  peastman authored Mar 13, 2018
  
  98b4d1b7
- Bug fix to switching function when not computing energy · 5cb31cfa
  peastman authored Mar 13, 2018
  
  5cb31cfa
16 Sep, 2017 1 commit
- removed unused line · 45710f2f
  Stefan Doerr authored Sep 16, 2017
  
  45710f2f
28 Jun, 2017 1 commit
- Fixed bug in CustomGBForce · b2e9b5ac
  Peter Eastman authored Jun 28, 2017
  
  b2e9b5ac
03 May, 2017 1 commit
- Added option for CPU PME to be deterministic · b5d4b517
  peastman authored May 03, 2017
  
  b5d4b517
06 Mar, 2017 1 commit
- Use C++11 style loops · d314e695
  peastman authored Mar 06, 2017
  
  d314e695
03 Mar, 2017 2 commits
- Use C++11 style loops · 28b79b2f
  peastman authored Mar 03, 2017
  
  28b79b2f
- Use C++11 style loops · ab8f1021
  peastman authored Mar 02, 2017
  
  ab8f1021
15 Feb, 2017 1 commit
- Use lambdas for thread pool tasks · 859bfd6c
  peastman authored Feb 15, 2017
  
  859bfd6c
19 Jan, 2017 1 commit
- Added initial CUDA LJPME code, and modified cpupme plugin to handle LJPME as a standalone method. · 7b66ba19
  Andy Simmonett authored Jan 19, 2017
  
  7b66ba19
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

13 Dec, 2016 1 commit
- Fixed a memory leak · e83a2f7c
  peastman authored Dec 12, 2016
  
  e83a2f7c
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

22 Sep, 2016 2 commits
- Fixed incorrect bound · a3f22ab9
  Peter Eastman authored Sep 22, 2016
  
  a3f22ab9
- Fixed a potential nan · f75c5ee6
  Peter Eastman authored Sep 22, 2016
  
  f75c5ee6
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