Commits · 10b51d251a193936ce11893d5fd014dde3d1965d · tsoc / openmm

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
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 3 commits
- Fix a bug in DrudeParticleForce on the anisotropy in the aniso34 direction. · 0f546f7d
  Jing Huang authored Feb 03, 2016
  
  0f546f7d
- Fixed bug in calculateTotalDipoles in AmoebaReferenceKernels.cpp · d1a86459
  Saurabh Belsare authored Feb 04, 2016
  
  d1a86459
- 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
26 Jan, 2016 4 commits
- Reference Debugging complete · 07f6ba41
  Saurabh Belsare authored Jan 26, 2016
  
  07f6ba41
- Debugging 9 · 72cec7eb
  Saurabh Belsare authored Jan 26, 2016
  
  72cec7eb
- Debugging 8 · 02848906
  Saurabh Belsare authored Jan 26, 2016
  
  02848906
- Debugging 7 · 5fbac3ae
  Saurabh Belsare authored Jan 26, 2016
  
  5fbac3ae
25 Jan, 2016 8 commits
- Debugging 6 · adc41497
  Saurabh Belsare authored Jan 25, 2016
  
  adc41497
- Debugging 5 · 0e492d96
  Saurabh Belsare authored Jan 25, 2016
  
  0e492d96
- Debugging 4 · 56b8df1c
  Saurabh Belsare authored Jan 25, 2016
  
  56b8df1c
- Debugging 3 · ee385aa8
  Saurabh Belsare authored Jan 25, 2016
  
  ee385aa8
- Debugging 2 · 817a2265
  Saurabh Belsare authored Jan 25, 2016
  
  817a2265
- Debugging 1 · 23a49345
  Saurabh Belsare authored Jan 25, 2016
  
  23a49345
- 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... · 6426a478
  Saurabh Belsare authored Jan 25, 2016
```
Added LabFramePermanentDipole function to the cuda kernels files, but it currently works as getSystemMultipoleMoments
```
  6426a478