Commits · 319018edf131cfd56c6bdff124e9bcd52c94272a · tsoc / openmm

07 Sep, 2016 1 commit
- Optimizations to DIIS · 319018ed
  Peter Eastman authored Sep 07, 2016
  
  319018ed
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
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 Apr, 2016 1 commit
- CUDA implementation of periodic boundary conditions for AMOEBA bonded forces · 713cc0f9
  Peter Eastman authored Apr 20, 2016
  
  713cc0f9
13 Apr, 2016 1 commit
- Define APPLY_PERIODIC to 0 just to be absolutely safe · b458028f
  Peter Eastman authored Apr 13, 2016
  
  b458028f
04 Feb, 2016 2 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
03 Feb, 2016 1 commit
- Added calculateTotalDipoles function · 3e9dc091
  Saurabh Belsare authored Feb 04, 2016
  
  3e9dc091
30 Jan, 2016 1 commit
- Setting up the getLabFrameDipoleMoments in cuda · 01a6ddd4
  Saurabh Belsare authored Jan 30, 2016
  
  01a6ddd4
25 Jan, 2016 2 commits
- Modified dummy cuda getLabFramePermanentDipoles from getSystemMultipoles to... · 969e0e94
  Saurabh Belsare authored Jan 25, 2016
```
Modified dummy cuda getLabFramePermanentDipoles from getSystemMultipoles to getInducedDipoles Implementation
```
  969e0e94
- Added LabFramePermanentDipole function to the cuda kernels files, but it... · 43d4cd97
  Saurabh Belsare authored Jan 25, 2016
```
Added LabFramePermanentDipole function to the cuda kernels files, but it currently works as getSystemMultipoleMoments
```
  43d4cd97
14 Jan, 2016 1 commit
- CUDA implementation of GK with extrapolated polarization · e47f3ae1
  Peter Eastman authored Jan 13, 2016
  
  e47f3ae1
13 Jan, 2016 1 commit
- Finished CUDA implementation of PME with extrapolated polarization · 3bb595ce
  Peter Eastman authored Jan 13, 2016
  
  3bb595ce
12 Jan, 2016 1 commit
- Continuing CUDA implementation of extrapolated polarization · 6ab144ba
  Peter Eastman authored Jan 12, 2016
  
  6ab144ba
09 Jan, 2016 1 commit
- Continuing CUDA implementation of extrapolated polarization · f2f46bd5
  Peter Eastman authored Jan 08, 2016
  
  f2f46bd5
07 Jan, 2016 1 commit
- Continuing CUDA implementation of extrapolated polarization · c2ea6c28
  Peter Eastman authored Jan 07, 2016
  
  c2ea6c28
05 Jan, 2016 1 commit
- Began CUDA implementation of extrapolated polarization · a4e2d9a6
  Peter Eastman authored Jan 05, 2016
  
  a4e2d9a6
21 Sep, 2015 1 commit
- Changes to generating nonbonded kernels · a47300e6
  Peter Eastman authored Sep 21, 2015
  
  a47300e6
03 Sep, 2015 1 commit
- Added AmoebaMultipoleForce::getPMEParametersInContext() · b20fe9a6
  peastman authored Sep 03, 2015
  
  b20fe9a6
27 Aug, 2015 1 commit
- Python 2/3 compatibility in single code base, plus python 3 testing on travis. · b7088b74
  peastman authored Aug 10, 2015
  
  b7088b74
20 Aug, 2015 2 commits
- Simplification and cleanup to spherical harmonics code · 5c090de2
  peastman authored Aug 20, 2015
  
  5c090de2
- CUDA implementation of spherical harmonics w/o PME · 474f600e
  peastman authored Aug 20, 2015
  
  474f600e
19 Aug, 2015 1 commit
- Continuing CUDA implementation of spherical harmonics for multipoles · 72ab8864
  peastman authored Aug 19, 2015
  
  72ab8864
17 Aug, 2015 1 commit
- Began CUDA implementation of spherical harmonics for multipoles · fa21870f
  peastman authored Aug 17, 2015
  
  fa21870f
09 Jul, 2015 1 commit
- Updated AMOEBA code to reflect changes to CudaNonbondedUtilities · 9b411518
  Peter Eastman authored Jul 09, 2015
  
  9b411518
23 Feb, 2015 1 commit
- Cleaned up formatting in AMOEBA code · d95b90b9
  peastman authored Feb 23, 2015
  
  d95b90b9
08 Feb, 2015 3 commits
- Typo fix. · d006ac45
  Jason Swails authored Feb 07, 2015
  
  d006ac45
- A few fixes. · 480c695c
  Jason Swails authored Feb 07, 2015
  
  480c695c
- First stab at adjusting AmoebaStretchBendForce to take 2 force constants instead · 94ca75c6
  Jason Swails authored Feb 07, 2015
```
of just 1.  Backwards compatibility is provided by making the 2nd force constant
default to -1, which is reinterpreted as "copy the first force constant".

Updates both the reference and CUDA kernels.
```
  94ca75c6
05 Feb, 2015 2 commits
- Finished CUDA implementation of triclinic boxes for AmoebaMultipoleForce · 5b846af6
  Peter Eastman authored Feb 05, 2015
  
  5b846af6
- Continuing CUDA implementation of triclinic boxes for AmoebaMultipoleForce · 3b91c945
  Peter Eastman authored Feb 05, 2015
  
  3b91c945
04 Feb, 2015 1 commit
- Began CUDA implementation of triclinic boxes for AmoebaMultipoleForce · c83f2a12
  Peter Eastman authored Feb 04, 2015
  
  c83f2a12
18 Aug, 2014 1 commit
- Fixed bug in getInducedDipoles() · d68ecd0f
  peastman authored Aug 18, 2014
  
  d68ecd0f
30 Jul, 2014 1 commit
- Fixed error when running in double precision · 75f0401f
  peastman authored Jul 30, 2014
  
  75f0401f
24 Jul, 2014 1 commit
- Very minor optimization to DIIS · b5572898
  peastman authored Jul 24, 2014
  
  b5572898
21 Jul, 2014 1 commit
- Optimization to building DIIS matrix · bbbc3160
  peastman authored Jul 21, 2014
  
  bbbc3160
18 Jul, 2014 1 commit
- Initial CUDA implementation of DIIS · a346a6db
  peastman authored Jul 18, 2014
  
  a346a6db
24 Jan, 2014 1 commit
- Fixed a crash caused by a change to initialization order · b2caf6cc
  peastman authored Jan 24, 2014
  
  b2caf6cc
17 Oct, 2013 1 commit
- Added AmoebaMultipoleForce::getInducedDipoles() · 2ff9f475
  peastman authored Oct 17, 2013
  
  2ff9f475