Commits · a138663d61116c35f1358ca0e6a49cf2782d1509 · tsoc / openmm

16 Oct, 2008 1 commit

Changed how kernels get initialized. StandardMMForceField now has you set the... · a138663d

Peter Eastman authored Oct 16, 2008

Changed how kernels get initialized.  StandardMMForceField now has you set the 1-4 interactions explicitly.  CMMotionRemover allows the removal frequency to be set.

a138663d

15 Oct, 2008 2 commits
- Converted units from kcal/A to Joule/nm · bf93e42f
  Mark Friedrichs authored Oct 15, 2008
  
  bf93e42f
- Finished incorporating Cuda code into OpenMM · 099b8e55
  Peter Eastman authored Oct 15, 2008
  
  099b8e55
11 Oct, 2008 1 commit
- Incorporating Cuda code into OpenMM · 5c4a033f
  Peter Eastman authored Oct 11, 2008
  
  5c4a033f
03 Oct, 2008 1 commit
- Added Brownian dynamics code (including kernels); renamed StochasticDynamics LangevinDynamics · 170e493a
  Mark Friedrichs authored Oct 03, 2008
```
Added license to kernel and kernel include files
```
  170e493a
02 Oct, 2008 2 commits
- Added functionality to BrookRemoveCMMotionKernel' fixed problem w/ BrookVelocityCenterOfMassRemoval · d3614c8b
  Mark Friedrichs authored Oct 02, 2008
  
  d3614c8b
- Mods · e763e1cd
  Mark Friedrichs authored Oct 02, 2008
  
  e763e1cd
01 Oct, 2008 1 commit
- Added velocity-center-ofmass removal · 003ef5cc
  Mark Friedrichs authored Oct 01, 2008
  
  003ef5cc
27 Sep, 2008 2 commits
- Added Verlet & KE code · baed0187
  Mark Friedrichs authored Sep 27, 2008
  
  baed0187
- Added Verlet test · 7f00006f
  Mark Friedrichs authored Sep 27, 2008
  
  7f00006f
26 Sep, 2008 2 commits
- Mods · 8c73b063
  Mark Friedrichs authored Sep 26, 2008
  
  8c73b063
- Update · 10fc2f21
  Mark Friedrichs authored Sep 26, 2008
  
  10fc2f21
25 Sep, 2008 1 commit
- Mods · cb130f92
  Mark Friedrichs authored Sep 25, 2008
  
  cb130f92
24 Sep, 2008 7 commits
- Attempting to fix incorrect file capitalization introduced by Windows · cc8b4de0
  Peter Eastman authored Sep 24, 2008
  
  cc8b4de0
- Attempting to fix incorrect file capitalization introduced by Windows · c150c4df
  Peter Eastman authored Sep 24, 2008
  
  c150c4df
- Attempting to fix incorrect file capitalization introduced by Windows · 3090a06c
  Peter Eastman authored Sep 24, 2008
  
  3090a06c
- Attempting to fix incorrect file capitalization introduced by Windows · c7f6cd3a
  Peter Eastman authored Sep 24, 2008
  
  c7f6cd3a
- Fixed lots of errors and warnings compiling under Windows · 04ea8ce9
  Peter Eastman authored Sep 24, 2008
  
  04ea8ce9
- Updated tests w/ energy checks · a01da386
  Mark Friedrichs authored Sep 24, 2008
  
  a01da386
- BrookCalcStandardMMForceFieldKernel: added _refForceField to calculate energy · 22ecd657
  Mark Friedrichs authored Sep 24, 2008
```
                                     overrides of bonded gathers for testing
BrookGbsa:                           OBC parameters fixed; added energy calculation
BrookCommon:                         added utility methods for allocating arrays
```
  22ecd657
19 Sep, 2008 1 commit
- Attempting to get Cuda code to compile · 18c9a78a
  Peter Eastman authored Sep 19, 2008
  
  18c9a78a
11 Sep, 2008 1 commit
- Mods · 6a4a17f8
  Mark Friedrichs authored Sep 11, 2008
  
  6a4a17f8
05 Sep, 2008 2 commits
- Brook tests · d0ff1456
  Mark Friedrichs authored Sep 05, 2008
  
  d0ff1456
- Initial unit tests for StandardMMForceField pass · b25a17ae
  Mark Friedrichs authored Sep 05, 2008
  
  b25a17ae
27 Aug, 2008 1 commit
- Brook SD code · ff8bd4e1
  Mark Friedrichs authored Aug 27, 2008
  
  ff8bd4e1
26 Aug, 2008 1 commit
- Daily commit · a475f0a6
  Mark Friedrichs authored Aug 26, 2008
  
  a475f0a6
22 Aug, 2008 1 commit
- Daily commit · 4ed00931
  Mark Friedrichs authored Aug 22, 2008
  
  4ed00931
20 Aug, 2008 1 commit
- Daily commit · 1adaefcc
  Mark Friedrichs authored Aug 20, 2008
  
  1adaefcc
19 Aug, 2008 2 commits
- Mods · d00e8b67
  Mark Friedrichs authored Aug 19, 2008
  
  d00e8b67
- Mods · 4511c200
  Mark Friedrichs authored Aug 19, 2008
  
  4511c200
16 Aug, 2008 1 commit
- Start Langevin · beef239f
  Mark Friedrichs authored Aug 16, 2008
  
  beef239f
15 Aug, 2008 2 commits
- Mods for OBC Gbsa · e7c41fb6
  Mark Friedrichs authored Aug 15, 2008
  
  e7c41fb6
- Latest mods · b53cd947
  Mark Friedrichs authored Aug 15, 2008
  
  b53cd947
14 Aug, 2008 1 commit
- Continuing implementation of Cuda platform · ff88ddad
  Peter Eastman authored Aug 14, 2008
  
  ff88ddad
08 Aug, 2008 2 commits
- Base class for bonded/nonbonded classes · 50090f90
  Mark Friedrichs authored Aug 08, 2008
  
  50090f90
- Bonded & Nonbonded classes · 4d5051b6
  Mark Friedrichs authored Aug 08, 2008
  
  4d5051b6
07 Aug, 2008 1 commit
- Latest mods -- setup for nonbonded and bonded appears to work · 9b08b9b5
  Mark Friedrichs authored Aug 07, 2008
  
  9b08b9b5
18 Jul, 2008 1 commit
- Implemented cutoffs for 1-4 nonbonded interactions · 9cea4582
  Peter Eastman authored Jul 18, 2008
  
  9cea4582
12 Jul, 2008 1 commit
- Implemented cutoffs and periodic boundary conditions for reference platform · f189c547
  Peter Eastman authored Jul 12, 2008
  
  f189c547
09 Jul, 2008 1 commit
- Added neighbor list code · 1d7ac0e2
  Christopher Bruns authored Jul 09, 2008
  
  1d7ac0e2