Commits · 67385273ec480eda2e58e204d8802063ad29ce1e · tsoc / openmm

04 Feb, 2016 2 commits
- 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 2 commits
- 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
02 Feb, 2016 1 commit
- Added getLabFramePermanentDipoles to swigInputConfig.py · ca28c38a
  Saurabh Belsare authored Feb 02, 2016
  
  ca28c38a
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 10 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
- 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
- Commented out extra two LabFrameDipole calculation headers · d3aa60e9
  Saurabh Belsare authored Jan 25, 2016
  
  d3aa60e9
23 Jan, 2016 1 commit
- Uncommented all the calculate LabFramePermanentDipoles functions · 5f248e63
  Saurabh Belsare authored Jan 23, 2016
  
  5f248e63
20 Jan, 2016 3 commits
- Modified comments to not generate documentation for LabFrame functions · 587ba7f2
  Saurabh Belsare authored Jan 20, 2016
  
  587ba7f2
- Commented out all the LabFrame functions · 1daa9bbc
  Saurabh Belsare authored Jan 20, 2016
  
  1daa9bbc
- Uncommented the labFrameDipoles function · 76bb1209
  Saurabh Belsare authored Jan 20, 2016
  
  76bb1209
19 Jan, 2016 1 commit
- Commenting out Dipole Calculation · d1b39bd8
  Saurabh Belsare authored Jan 19, 2016
  
  d1b39bd8
18 Jan, 2016 9 commits
- Corrected spelling or Permanent · 881582c7
  Saurabh Belsare authored Jan 18, 2016
  
  881582c7
- Fixed typo · a84f728a
  Saurabh Belsare authored Jan 18, 2016
  
  a84f728a
- Changed call to calculate lab frame permanent dipoles function · 5aeef6df
  Saurabh Belsare authored Jan 18, 2016
  
  5aeef6df
- Removed unnecessay public function · 560ef307
  Saurabh Belsare authored Jan 18, 2016
  
  560ef307
- Added 2 labFrameDipoleMoment declarations in AmoebaReferenceMultipoleForce.h · dd0d76ef
  Saurabh Belsare authored Jan 18, 2016
  
  dd0d76ef
- Restructuring the lab frame dipole moments function · 49277790
  Saurabh Belsare authored Jan 18, 2016
  
  49277790
- Created a public verison of the applyRotationMatrix function so that it can be... · a8d0f0e1
  Saurabh Belsare authored Jan 18, 2016
```
Created a public verison of the applyRotationMatrix function so that it can be accessed from outside
```
  a8d0f0e1
- Merge branch 'master' of https://github.com/saurabhbelsare/openmm · dff059fb
  Saurabh Belsare authored Jan 17, 2016
  
  dff059fb
- Fixed a double declaration for getLabFrameMultipoleMoments · 7197b6c6
  Saurabh Belsare authored Jan 17, 2016
  
  7197b6c6
16 Jan, 2016 1 commit
- getLabFramePermanentDipoles should be completely implemented on the reference platform · bf0fa20f
  Saurabh Belsare authored Jan 16, 2016
  
  bf0fa20f
14 Jan, 2016 1 commit
- Added required headers. Still need to actually implement the functions · 454eda76
  Saurabh Belsare authored Jan 14, 2016
  
  454eda76
11 Dec, 2015 1 commit
- Added getLabFramePermanentDipoles headers to 4 files · ad966d1c
  Saurabh Belsare authored Dec 11, 2015
  
  ad966d1c
02 Dec, 2015 1 commit
- Merge pull request #1279 from peastman/nucleic · 4d32047c
  peastman authored Dec 01, 2015
```
Support nucleic acids in AMOEBA 2009
```
  4d32047c
01 Dec, 2015 1 commit
- Merge pull request #1276 from rafwiewiora/multi_model_conect · 42b7ccd3
  peastman authored Dec 01, 2015
```
Add CONECT bonds for multi-model pdb files 
```
  42b7ccd3
25 Nov, 2015 1 commit
- add CONECT bonds for multimodel pdb files · a56ba941
  Rafal P. Wiewiora authored Nov 25, 2015
  
  a56ba941