Commits · 150503f1266fa5c21a9c10c20a51c8ca39ae7544 · tsoc / openmm

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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
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 1 commit
- 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 1 commit
- 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
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
20 Jun, 2016 1 commit
- Fixed compilation errors on Windows · b518ad19
  peastman authored Jun 20, 2016
  
  b518ad19
16 Jun, 2016 1 commit
- Fixed compilation error on Windows · 4cf59381
  peastman authored Jun 16, 2016
  
  4cf59381
25 May, 2016 1 commit
- Improved method for resizing neighbor list · 6cc2edd1
  Peter Eastman authored May 25, 2016
  
  6cc2edd1
21 Apr, 2016 2 commits
- Unified names of platform properties · f12cb008
  Peter Eastman authored Apr 21, 2016
  
  f12cb008
- Serialization of periodic boundary conditions for AMOEBA bonded forces · c54126a0
  Peter Eastman authored Apr 21, 2016
  
  c54126a0
20 Apr, 2016 2 commits
- CUDA implementation of periodic boundary conditions for AMOEBA bonded forces · 713cc0f9
  Peter Eastman authored Apr 20, 2016
  
  713cc0f9
- Reference implementation of periodic boundary conditions for AMOEBA bonded forces · 94fbbe9c
  Peter Eastman authored Apr 20, 2016
  
  94fbbe9c
13 Apr, 2016 1 commit
- Define APPLY_PERIODIC to 0 just to be absolutely safe · b458028f
  Peter Eastman authored Apr 13, 2016
  
  b458028f
04 Mar, 2016 1 commit
- Updated default coefficients for extrapolated polarization · 71cb7358
  Peter Eastman authored Mar 04, 2016
  
  71cb7358
04 Feb, 2016 3 commits
- Fixed bug in getTotalDipoles in AmoebaCudaKernels.cpp 2 · 16166939
  Saurabh Belsare authored Feb 04, 2016
  
  16166939
- Fixed bug in getTotalDipoles in AmoebaCudaKernels.cpp · 67385273
  Saurabh Belsare authored Feb 04, 2016
  
  67385273
- Fixed bug in getTotalDipoles in AmoebaReferenceMultipoleForce.cpp · 18efc03e
  Saurabh Belsare authored Feb 04, 2016
  
  18efc03e
03 Feb, 2016 1 commit
- Fixed bug in calculateTotalDipoles in AmoebaReferenceKernels.cpp · d1a86459
  Saurabh Belsare authored Feb 04, 2016
  
  d1a86459