Commits · d3aa60e93a9a66f4896d7ee02ced624ad191ec8c · tsoc / openmm

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07 Oct, 2015 1 commit
- Removed some unnecessary double precision · 3d4ba773
  Peter Eastman authored Oct 07, 2015
  
  3d4ba773
05 Oct, 2015 1 commit
- Fixed a bug in AmoebaMultipoleForce · efb0dd7c
  Peter Eastman authored Oct 05, 2015
  
  efb0dd7c
02 Oct, 2015 1 commit
- Further improved energy accuracy in mixed precision mode · 1f2b65da
  Peter Eastman authored Oct 02, 2015
  
  1f2b65da
21 Sep, 2015 1 commit
- Changes to generating nonbonded kernels · a47300e6
  Peter Eastman authored Sep 21, 2015
  
  a47300e6
10 Sep, 2015 1 commit
- Workaround for bug in CUDA 7.5 · 9a7d1e0d
  Peter Eastman authored Sep 10, 2015
  
  9a7d1e0d
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
24 Aug, 2015 1 commit
- Fixed performance regression on Kepler · 0f86d9d9
  peastman authored Aug 24, 2015
  
  0f86d9d9
21 Aug, 2015 1 commit
- Optimizations to AMOEBA PME · b591d011
  Peter Eastman authored Aug 21, 2015
  
  b591d011
20 Aug, 2015 3 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
- Swapped incorrect labels for dScale and pScale · 39e640c0
  peastman authored Aug 20, 2015
  
  39e640c0
19 Aug, 2015 3 commits
- Cleanup and minor optimizations to spherical harmonics code · 6b018e57
  peastman authored Aug 19, 2015
  
  6b018e57
- Removed some double precision constants · ce348cdc
  peastman authored Aug 19, 2015
  
  ce348cdc
- 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
06 Jul, 2015 1 commit
- NVRTC sadface · 7f133cdb
  Robert McGibbon authored Jul 06, 2015
  
  7f133cdb
23 Feb, 2015 1 commit
- Cleaned up formatting in AMOEBA code · d95b90b9
  peastman authored Feb 23, 2015
  
  d95b90b9
08 Feb, 2015 4 commits
- Oops, forgot to distribute the negative · e6dbc496
  Jason Swails authored Feb 07, 2015
  
  e6dbc496
- 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
10 Oct, 2014 1 commit
- Optimizations to AMOEBA · 87dd3823
  peastman authored Oct 10, 2014
  
  87dd3823
17 Sep, 2014 1 commit
- AMOEBA uses fast approximation for erfc() · 3bc2ba5b
  peastman authored Sep 17, 2014
  
  3bc2ba5b
18 Aug, 2014 1 commit
- Fixed bug in getInducedDipoles() · d68ecd0f
  peastman authored Aug 18, 2014
  
  d68ecd0f
12 Aug, 2014 1 commit
- Avoid integer overflow when dealing with very large systems · edd91641
  peastman authored Aug 12, 2014
  
  edd91641
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
27 Jun, 2014 1 commit
- Fixed a rare memory corruption error when roundoff causes tile indices to be wrong · ece75910
  peastman authored Jun 27, 2014
  
  ece75910
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
17 Jul, 2013 1 commit
- Fixed compilation problems on Windows · 8d9ef563
  peastman authored Jul 16, 2013
  
  8d9ef563
09 Jul, 2013 2 commits
- Created optimized version of AmoebaMultipoleForce kernels when all quadrupoles are 0 · 6ddabda8
  peastman authored Jul 09, 2013
  
  6ddabda8
- AmoebaMultipoleForce did not report particle groups, which could potentially... · e4beb290
  peastman authored Jul 09, 2013
```
AmoebaMultipoleForce did not report particle groups, which could potentially lead to incorrect reordering
```
  e4beb290