Commits · 2586776feac14d3de063315263e6c0c735d85045 · tsoc / openmm

28 Nov, 2011 1 commit
- Switched to a more accurate approximation for erfc() · 2586776f
  Peter Eastman authored Nov 28, 2011
  
  2586776f
24 Nov, 2011 1 commit
- Labute GB/VI parameters · da5196d7
  Mark Friedrichs authored Nov 24, 2011
  
  da5196d7
23 Nov, 2011 2 commits
- Added copyright · 2b508482
  Mark Friedrichs authored Nov 23, 2011
```
Removed debugging code
```
  2b508482
- Edits to remove some VC9 warnings · 36762962
  Mark Friedrichs authored Nov 23, 2011
  
  36762962
18 Nov, 2011 7 commits
- Updated version number to 4.0 in two files · d5a7dd89
  Peter Eastman authored Nov 18, 2011
  
  d5a7dd89
- Minor documentation updates · 45d017ab
  Peter Eastman authored Nov 18, 2011
  
  45d017ab
- Added examples for app · 534fd404
  Peter Eastman authored Nov 18, 2011
  
  534fd404
- Energy minimizer is more robust when constraints are present · ec05f1cd
  Peter Eastman authored Nov 18, 2011
  
  ec05f1cd
- Joy's first pass edits of chapters 1-11 · 51ddfb26
  Joy Ku authored Nov 18, 2011
  
  51ddfb26
- Mods for clean Windows compile · e0dfd821
  Mark Friedrichs authored Nov 18, 2011
  
  e0dfd821
- Joy's edits · 25880017
  Joy Ku authored Nov 18, 2011
  
  25880017
17 Nov, 2011 5 commits
- Edit to remove Windows warnings · 1c2c661b
  Mark Friedrichs authored Nov 17, 2011
  
  1c2c661b
- Added remark about this release not including AMOEBA parameters for nucleic acids · 018603a0
  Mark Friedrichs authored Nov 17, 2011
  
  018603a0
- Fix for force copy · 3c45b7ca
  Mark Friedrichs authored Nov 17, 2011
  
  3c45b7ca
- Check if aewald has been set; if not, then call... · 085a43be
  Mark Friedrichs authored Nov 17, 2011
```
Check if aewald has been set; if not, then call NonbondedForceImpl::calcPMEParameters() to set aewald and grid dimensions
```
  085a43be
- Fixed bug in parallel nonbonded force · 1e2606ec
  Peter Eastman authored Nov 17, 2011
  
  1e2606ec
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 6 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