Commits · b33ee3b0420c8eaf117c89a7831ba1b34056170e · tsoc / openmm

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09 Feb, 2018 1 commit
- More conversion of OpenCLArrays · b33ee3b0
  peastman authored Feb 08, 2018
  
  b33ee3b0
03 Jul, 2017 1 commit
- CustomIntegrator avoids extra force computations when UpdateContextState doesn't change them · 717df453
  peastman authored Jul 03, 2017
  
  717df453
03 May, 2017 1 commit
- Added option for CPU PME to be deterministic · b5d4b517
  peastman authored May 03, 2017
  
  b5d4b517
07 Apr, 2017 1 commit
- Added error checking to setNonbondedMethod() · 150503f1
  Peter Eastman authored Apr 07, 2017
  
  150503f1
24 Mar, 2017 1 commit
- Use C++11 style loops · 083bc501
  peastman authored Mar 24, 2017
  
  083bc501
01 Mar, 2017 1 commit
- Fixed bugs in multipoles with ZOnly axis type · 14ea45bc
  Peter Eastman authored Feb 28, 2017
  
  14ea45bc
23 Feb, 2017 1 commit
- Fixed compilation error on Windows · 6813ca57
  peastman authored Feb 23, 2017
  
  6813ca57
15 Feb, 2017 1 commit
- Use lambdas for thread pool tasks · 859bfd6c
  peastman authored Feb 15, 2017
  
  859bfd6c
20 Jan, 2017 1 commit
- CUDA Extrapolated polaraization test now obeys precision argument, and handles... · 0699dea8
  Andy Simmonett authored Jan 20, 2017
```
CUDA Extrapolated polaraization test now obeys precision argument, and handles finite difference checks appropriately.
```
  0699dea8
19 Jan, 2017 2 commits
- Trivial changes to AMOEBA plugin. · 1a2cf81e
  Andy Simmonett authored Jan 19, 2017
```
o Variable renaming in multipole electrostatics code, to avoid confusion.
o CUDA test case only runs finite difference test for the double precision test.
```
  1a2cf81e
- 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
- Optmized influence function and energy computations for PME and LJPME. · 10403982
  Andy Simmonett authored Aug 19, 2016
  
  10403982
- Initial fast reciprocal space LJPME implementation, with test. · 6ff7ca3f
  Andy Simmonett authored Aug 19, 2016
  
  6ff7ca3f
- Initial reference implementation of LJPME. · 6cc49dbe
  Andy Simmonett authored Aug 11, 2016
  
  6cc49dbe
22 Nov, 2016 1 commit
- Fixed bug with ZBisect axis type in AmoebaMultipoleForce · 308534a7
  Peter Eastman authored Nov 22, 2016
  
  308534a7
18 Nov, 2016 3 commits
- Optmized influence function and energy computations for PME and LJPME. · 79c0e604
  Andy Simmonett authored Aug 19, 2016
  
  79c0e604
- Initial fast reciprocal space LJPME implementation, with test. · a741138b
  Andy Simmonett authored Aug 19, 2016
  
  a741138b
- Initial reference implementation of LJPME. · a919ab44
  Andy Simmonett authored Aug 11, 2016
  
  a919ab44
28 Oct, 2016 1 commit
- Added error checking to axis particle indices · ba19d607
  peastman authored Oct 28, 2016
  
  ba19d607
24 Oct, 2016 1 commit
- Handle singular matrix in DIIS · ca4bbc18
  Peter Eastman authored Oct 24, 2016
  
  ca4bbc18
20 Oct, 2016 2 commits
- Support multipoles with polarization set to 0 · effb1f57
  Peter Eastman authored Oct 20, 2016
  
  effb1f57
- Fixed errors with multipoles set to ZOnly mode · f6d209af
  Peter Eastman authored Oct 20, 2016
  
  f6d209af
18 Oct, 2016 1 commit
- Added a missing fabs() · c0538e1f
  Peter Eastman authored Oct 18, 2016
  
  c0538e1f
17 Oct, 2016 1 commit
- Solve DIIS matrix on GPU · 805bba93
  Peter Eastman authored Oct 17, 2016
  
  805bba93
21 Sep, 2016 1 commit
- updateParametersInContext() causes stateChanged() to be called · 599a2cda
  peastman authored Sep 21, 2016
  
  599a2cda
07 Sep, 2016 2 commits
- Optimizations to AMOEBA PME · 47fe6d40
  Peter Eastman authored Sep 07, 2016
  
  47fe6d40
- Optimizations to DIIS · 319018ed
  Peter Eastman authored Sep 07, 2016
  
  319018ed
02 Sep, 2016 1 commit
- Minor code cleanup · 43c8e814
  peastman authored Sep 02, 2016
  
  43c8e814
01 Sep, 2016 1 commit
- Can build static AMOEBA libraries · ce97de59
  Peter Eastman authored Sep 01, 2016
  
  ce97de59
23 Aug, 2016 1 commit
- Fixed error building static version of CUDA compiler plugin · ec153cfd
  Peter Eastman authored Aug 23, 2016
  
  ec153cfd
05 Jul, 2016 1 commit
- Removed the monopole contribution from the total dipole function, modified the tests accordingly. · 92d86ead
  Saurabh Belsare authored Jul 05, 2016
  
  92d86ead
01 Jul, 2016 2 commits
- Had inadvertantly deleted more variables than were necessary, leading to errors. Fixed that. · feec33e6
  Saurabh Belsare authored Jul 01, 2016
  
  feec33e6
- Added tests for getLabFramePermanentDipoles and getTotalDipoles · 882de410
  Saurabh Belsare authored Jun 30, 2016
  
  882de410
30 Jun, 2016 2 commits
- Removed unnecessary functions and variables which were redundant/already commented out · 2af7f1b4
  Saurabh Belsare authored Jun 30, 2016
  
  2af7f1b4
- Made AMOEBA API more consistent · 6e79e69e
  peastman authored Jun 30, 2016
  
  6e79e69e
27 Jun, 2016 1 commit
- Fixed energy error for Drude particle at same location as its parent atom · 9b9002c7
  Peter Eastman authored Jun 27, 2016
  
  9b9002c7
20 Jun, 2016 1 commit
- Fixed compilation errors on Windows · b518ad19
  peastman authored Jun 20, 2016
  
  b518ad19
18 Jun, 2016 1 commit
- DrudeLangevinIntegrator was not disabling hardwall constraint for maxDistance=0 · 8494cb74
  Peter Eastman authored Jun 17, 2016
  
  8494cb74
16 Jun, 2016 1 commit
- Fixed compilation error on Windows · 4cf59381
  peastman authored Jun 16, 2016
  
  4cf59381