Commits · 1a21cf08699b329b5fba4f150e38e536a604074c · tsoc / openmm

"docs/usersguide/numsec.py" did not exist on "8381aaa84a8dd1941b551305454bf175dc9f3140"

16 Nov, 2011 7 commits
- Fix for initialization · 1a21cf08
  Mark Friedrichs authored Nov 16, 2011
  
  1a21cf08
- Added missing initializations · bdf9d9d1
  Mark Friedrichs authored Nov 16, 2011
  
  bdf9d9d1
- Fixed bug in handling wildcards with multiple XML files · 3d670d63
  Peter Eastman authored Nov 16, 2011
  
  3d670d63
- Remove print statement · 60aa3862
  Mark Friedrichs authored Nov 16, 2011
  
  60aa3862
- Remove print statement · 079951ad
  Mark Friedrichs authored Nov 16, 2011
  
  079951ad
- Modify assignment of multipole axis atoms to match Tinker for ambiguous cases · 68318b9b
  Mark Friedrichs authored Nov 16, 2011
```
Use GK overlap factors for Grycuk algorithm (was OBC)
```
  68318b9b
- Max number of torsion-torsion grids increased to 12 · df76e34d
  Mark Friedrichs authored Nov 16, 2011
  
  df76e34d
15 Nov, 2011 6 commits
- By default, use OpenCL instead of CUDA · b9c09b79
  Peter Eastman authored Nov 15, 2011
  
  b9c09b79
- Minor changes to work under CUDA 4.1 · 0f83a741
  Peter Eastman authored Nov 15, 2011
  
  0f83a741
- Fixed error when retrieving a numpy array twice · efc8cdba
  Peter Eastman authored Nov 15, 2011
  
  efc8cdba
- Name for Coulomb unit was defined incorrectly · f6c08a06
  Peter Eastman authored Nov 15, 2011
  
  f6c08a06
- Bug fix · 74e0ee22
  Peter Eastman authored Nov 15, 2011
  
  74e0ee22
- Wrote installation chapter. Lots of other minor changes. · 4d61460d
  Peter Eastman authored Nov 15, 2011
  
  4d61460d
14 Nov, 2011 3 commits
- Added Tom's documentation on RPMD plugin. Added section on platform-specific... · 2b3aa37d
  Peter Eastman authored Nov 14, 2011
```
Added Tom's documentation on RPMD plugin.  Added section on platform-specific properties.  Updated installation instructions.
```
  2b3aa37d
- Bug fix got GBVI force · 9e56b300
  Mark Friedrichs authored Nov 14, 2011
  
  9e56b300
- Bug fix for GBVI force · db8b58e3
  Mark Friedrichs authored Nov 14, 2011
  
  db8b58e3
12 Nov, 2011 2 commits
- Fix for Amoeba test cases not compiling in debug mode · dcd9f1ce
  Mark Friedrichs authored Nov 12, 2011
  
  dcd9f1ce
- Unit tests for nonbonded and GBSAOBC · c71f95bb
  Mark Friedrichs authored Nov 12, 2011
  
  c71f95bb
11 Nov, 2011 7 commits
- Update to nonbonded and implicit solvent tests · 38c2015e
  Mark Friedrichs authored Nov 11, 2011
  
  38c2015e
- Bug fix to the previous commit · 7b5344db
  Peter Eastman authored Nov 11, 2011
  
  7b5344db
- Change to build correctly on Lion. Also, build Python by default. · 8ec95df6
  Peter Eastman authored Nov 11, 2011
  
  8ec95df6
- Workaround for compiler bug on Lion · 31748d0b
  Peter Eastman authored Nov 11, 2011
  
  31748d0b
- Corrected units · fd233276
  Mark Friedrichs authored Nov 11, 2011
  
  fd233276
- Added missing OBC parameters · 0594d303
  Peter Eastman authored Nov 11, 2011
  
  0594d303
- Bug fix · 3685f2f3
  Peter Eastman authored Nov 11, 2011
  
  3685f2f3
10 Nov, 2011 6 commits
- Changed default scaling method for GB/VI Born radii calculation to QuinticSpline · bd8c49de
  Mark Friedrichs authored Nov 10, 2011
  
  bd8c49de
- Removed debug code · 032e18de
  Mark Friedrichs authored Nov 10, 2011
```
In Born radii calculation for particle i, removed factor of lambda associated w/ particle i
```
  032e18de
- Edited discussion of AMOBEA nonbonded methods · 076eb95e
  Mark Friedrichs authored Nov 10, 2011
```
Removed mention of separate AMOEBA water file
```
  076eb95e
- Lots of updates based on Joy's comments · 691a45f1
  Peter Eastman authored Nov 10, 2011
  
  691a45f1
- Fixed lots of warnings and errors on Lion · 03a5288d
  Peter Eastman authored Nov 10, 2011
  
  03a5288d
- Fix for OBC Born sum · dbccf50f
  Mark Friedrichs authored Nov 10, 2011
  
  dbccf50f
09 Nov, 2011 4 commits
- Added diagnostic method to GBVI · f0cfae42
  Mark Friedrichs authored Nov 09, 2011
  
  f0cfae42
- Adjustment to cutoff for unit test; also rename TestCudaOBCForce2 to TestCudaGBSAOBCForce2 · 65f9d47e
  Mark Friedrichs authored Nov 09, 2011
  
  65f9d47e
- Added unit tests for nonbonded, OBC, and GBVI forces · 6e837d76
  Mark Friedrichs authored Nov 09, 2011
  
  6e837d76
- Cleanup GBVI code · d8d1e0f3
  Mark Friedrichs authored Nov 09, 2011
  
  d8d1e0f3
08 Nov, 2011 5 commits
- Added missing include file · 65f48926
  Mark Friedrichs authored Nov 08, 2011
  
  65f48926
- Applied rev 3035 fix for OpenCL OBC Born to all code blocks · 9425210a
  Mark Friedrichs authored Nov 08, 2011
  
  9425210a
- Cleanup · a955feb1
  Mark Friedrichs authored Nov 08, 2011
  
  a955feb1
- Throw an exception if RPMDIntegrator is used with constraints · 8217295b
  Peter Eastman authored Nov 08, 2011
  
  8217295b
- Minor edits · c9bb9746
  Mark Friedrichs authored Nov 08, 2011
  
  c9bb9746