Commits · ce0cc4e0c232c3f413fd67c18033ddec46e6d03c · tsoc / openmm

13 Dec, 2010 1 commit
- Debye constant was set for kcal/A units; updated to kJ/nm units · ce0cc4e0
  Mark Friedrichs authored Dec 13, 2010
```
Bug in Urey-Bradley force calculation fixed
```
  ce0cc4e0
10 Dec, 2010 1 commit
- Fixed bug in Vdw w/o cutoffs if bOutputBufferPerWarp is set · 1b5ee8f9
  Mark Friedrichs authored Dec 10, 2010
  
  1b5ee8f9
04 Dec, 2010 1 commit
- Eliminated local memory bank conflicts · db8a55b3
  Peter Eastman authored Dec 04, 2010
  
  db8a55b3
02 Dec, 2010 1 commit
- Added torque mapping code (untested) · 72a8bb80
  Mark Friedrichs authored Dec 02, 2010
  
  72a8bb80
20 Nov, 2010 1 commit
- Adding z-bisect, 3-fold and z-only · 8b005aac
  Mark Friedrichs authored Nov 20, 2010
  
  8b005aac
19 Nov, 2010 1 commit
- Decouple multipole & vdw cutoff · 0d78f22f
  Mark Friedrichs authored Nov 19, 2010
  
  0d78f22f
18 Nov, 2010 1 commit
- Added checkChiral for chiral systems (Reference/Cuda) · 09fb3811
  Mark Friedrichs authored Nov 18, 2010
```
Added support for missing axis types (Cuda only)
Removed rotationMatrix
```
  09fb3811
17 Nov, 2010 1 commit
- Created CustomGBForce kernels optimized for CPU. Fixed bugs in CPU GBSA kernels. · 562cfb39
  Peter Eastman authored Nov 17, 2010
  
  562cfb39
10 Nov, 2010 3 commits
- Mods for Urey-Bradley · cbfff447
  Mark Friedrichs authored Nov 10, 2010
  
  cbfff447
- Reference code for Urey-Bradley · d1b954c7
  Mark Friedrichs authored Nov 10, 2010
  
  d1b954c7
- Added Urey-Bradley term · 3405e1cb
  Mark Friedrichs authored Nov 10, 2010
  
  3405e1cb
30 Oct, 2010 1 commit
- Created GBSA kernels optimized for CPU · 38a60fbf
  Peter Eastman authored Oct 30, 2010
  
  38a60fbf
28 Oct, 2010 2 commits
- Fixed test cases that were overly strict · d28df828
  Peter Eastman authored Oct 28, 2010
  
  d28df828
- Fixes and optimizations to PME on CPU · 0b96aa2e
  Peter Eastman authored Oct 28, 2010
  
  0b96aa2e
26 Oct, 2010 2 commits
- Bug fix · e28ce558
  Peter Eastman authored Oct 26, 2010
  
  e28ce558
- Mods for wrapper code; added yAxis parameter to multipole force-field · 0cae89d3
  Mark Friedrichs authored Oct 26, 2010
  
  0cae89d3
21 Oct, 2010 1 commit
- Continuing to optimize nonbonded kernels for CPU · 077a93c8
  Peter Eastman authored Oct 21, 2010
  
  077a93c8
20 Oct, 2010 1 commit
- Began creating kernels optimized for CPU · e7b18ca4
  Peter Eastman authored Oct 20, 2010
  
  e7b18ca4
18 Oct, 2010 1 commit
- Code to map torques onto forces · a33839b0
  Mark Friedrichs authored Oct 18, 2010
  
  a33839b0
13 Oct, 2010 3 commits
- Mods to reduce calculation of ixns within blocks for Vdw · 50a15fb0
  Mark Friedrichs authored Oct 13, 2010
  
  50a15fb0
- Removed entries that were not needed · e6c19b54
  Mark Friedrichs authored Oct 13, 2010
  
  e6c19b54
- Mods for Windows compile · 7752cbf1
  Mark Friedrichs authored Oct 13, 2010
```
Renamed files to be consistent w/ other file names
```
  7752cbf1
11 Oct, 2010 1 commit
- Custom functions are now represented by natural splines · 4e1e1b11
  Peter Eastman authored Oct 11, 2010
  
  4e1e1b11
09 Oct, 2010 2 commits
- Continuing efforts to fix compilation errors under Windows · 06a98e93
  Peter Eastman authored Oct 09, 2010
  
  06a98e93
- Cutoffs/PBC for Vdw force · b8e12104
  Mark Friedrichs authored Oct 09, 2010
  
  b8e12104
07 Oct, 2010 4 commits
- Optimizations to PME · 408469c3
  Peter Eastman authored Oct 07, 2010
  
  408469c3
- Hopefully fixed compilation errors on Windows · 45b0302d
  Peter Eastman authored Oct 07, 2010
  
  45b0302d
- Optimizations to PME · 35c974f6
  Peter Eastman authored Oct 07, 2010
  
  35c974f6
- Optimizations to PME direct space computation · 92a338cf
  Peter Eastman authored Oct 07, 2010
  
  92a338cf
06 Oct, 2010 2 commits
- Fix for direct PME · b20978e1
  Mark Friedrichs authored Oct 06, 2010
  
  b20978e1
- Mods for direct PME · a9054686
  Mark Friedrichs authored Oct 06, 2010
  
  a9054686
04 Oct, 2010 3 commits
- Fixed errors under Windows · 01260070
  Peter Eastman authored Oct 04, 2010
  
  01260070
- Eliminated redundant computation of fixed multipole PME · a60e9cf1
  Peter Eastman authored Oct 04, 2010
  
  a60e9cf1
- Optimizations to PME · 773dd0f0
  Peter Eastman authored Oct 04, 2010
  
  773dd0f0
01 Oct, 2010 6 commits
- Created CudaForceInfo subclasses for all the Amoeba forces · 95f1884c
  Peter Eastman authored Oct 01, 2010
  
  95f1884c
- Revised molecule identification by Cuda platform to allow plugins to specify molecule structure · 640d8f0a
  Peter Eastman authored Oct 01, 2010
  
  640d8f0a
- Fixed error on 64 bit Linux · 25d054a4
  Peter Eastman authored Oct 01, 2010
  
  25d054a4
- PME mods · 6b0ad778
  Mark Friedrichs authored Oct 01, 2010
  
  6b0ad778
- Fixed compilation errors on Windows · f21e5169
  Peter Eastman authored Oct 01, 2010
  
  f21e5169
- Finished initial implementation of serialization · 027fe028
  Peter Eastman authored Oct 01, 2010
  
  027fe028