Commits · f7e5492d15281d61576b33fbb15253d1f094c725 · tsoc / openmm

30 Jan, 2014 1 commit
- Fixed errors in wrapper generation related to TabulatedFunctions · f7e5492d
  peastman authored Jan 30, 2014
  
  f7e5492d
22 Jan, 2014 1 commit
- Fixed errors in wrapper generation when using Visual Studio 2010 · 4f339321
  peastman authored Jan 22, 2014
  
  4f339321
16 Jan, 2014 1 commit
- Ensure that PYTHON_EXECUTABLE is visible to all CMake scripts · 9e2c6b06
  Peter Eastman authored Jan 16, 2014
  
  9e2c6b06
09 Jan, 2014 1 commit
- Fixed additional errors on Windows · 76d592d6
  Peter Eastman authored Jan 09, 2014
  
  76d592d6
08 Jan, 2014 2 commits
- StateDataReport can report % progress, speed, and time to completion · 6c9b8cf1
  peastman authored Jan 08, 2014
  
  6c9b8cf1
- Fixed lots of compilation errors on Windows · 72e81e04
  Peter Eastman authored Jan 08, 2014
  
  72e81e04
01 Jan, 2014 1 commit
- Fix misplacement of "kappa" in cutoff-GB expression. · 25580770
  Jason Swails authored Jan 01, 2014
  
  25580770
31 Dec, 2013 3 commits
- Just remove the whole nonsense · 98ffd5fe
  Robert McGibbon authored Dec 30, 2013
  
  98ffd5fe
- unused variables · d5115033
  Robert McGibbon authored Dec 30, 2013
  
  d5115033
- Reset the dlopen flags · bb628e2e
  Robert McGibbon authored Dec 30, 2013
  
  bb628e2e
28 Dec, 2013 1 commit
- Correct treatment of kappa when kappa == 0 and when there is a cutoff. · 2410cbef
  Jason Swails authored Dec 27, 2013
  
  2410cbef
25 Dec, 2013 2 commits

Apparently 1/u.nanometers is a quantity rather than a unit, so the command: · 4c24a43e

Jason Swails authored Dec 25, 2013

implicitSolventKappa = implicitSolventKappa.value_in_unit(1/units.nanometers)

will always fail. The only solution I've found is to take the unit of the
quantity. i.e.:

implicitSolventKappa = implicitSolventKappa.value_in_unit((1/units.nanometers).unit)

4c24a43e

Bring GBn2 into the simtk.openmm.app namespace. Also remove some redundant · ce46b9b0
Jason Swails authored Dec 25, 2013
```
references.
```
ce46b9b0

22 Dec, 2013 3 commits
- Unit-ify the 0 in implicitSolventKappa. · 38f286e5
  Jason Swails authored Dec 22, 2013
  
  38f286e5
- Oops, 1/length, not length. · 3ca3fe54
  Jason Swails authored Dec 21, 2013
  
  3ca3fe54
- Allow implicitSolventKappa to have units (it has dimensions of length) and · 508f989d
  Jason Swails authored Dec 21, 2013
```
convert the number to pure nanometers before using it in the GB code.
```
  508f989d
18 Dec, 2013 1 commit
- kappa -> implicitSolventKappa · a727539a
  Jason Swails authored Dec 18, 2013
  
  a727539a
16 Dec, 2013 1 commit
- Add a salt concentration term to the custom GB forces and add an optional · b56f6530
  Jason Swails authored Dec 16, 2013
```
"kappa" keyword to the Amber createSystem method call to allow users to specify
it.
```
  b56f6530
13 Dec, 2013 2 commits
- Fixed some incorrect parameters in SWM4-NDP water model · ce9e41ab
  peastman authored Dec 13, 2013
  
  ce9e41ab
- Minor fix to Python wrappers · 0a4ffa8b
  peastman authored Dec 13, 2013
  
  0a4ffa8b
12 Dec, 2013 2 commits
- Fixed errors when using pre-1.8 versions of Doxygen · 1a0d715f
  peastman authored Dec 12, 2013
  
  1a0d715f
- Bug fixes to Fortran wrappers · ec5d89d2
  peastman authored Dec 12, 2013
  
  ec5d89d2
10 Dec, 2013 2 commits
- Pickling an Element object works correctly · 24eb8d48
  peastman authored Dec 10, 2013
  
  24eb8d48
- Still more fixes for problems on OS X 10.9 · 0cb269f5
  peastman authored Dec 09, 2013
  
  0cb269f5
09 Dec, 2013 1 commit
- Fixed bug in pull request #227 · 48498b10
  peastman authored Dec 09, 2013
  
  48498b10
06 Dec, 2013 1 commit
- Check type in __eq__() and __ne__(), simplify code · 8d6d5521
  Patrick Grinaway authored Dec 05, 2013
  
  8d6d5521
05 Dec, 2013 1 commit
- Added implementation for equality __eq__() and inequality __ne__() operators · 1f1a28b5
  Patrick Grinaway authored Dec 05, 2013
  
  1f1a28b5
04 Dec, 2013 1 commit
- Created C/Fortran wrappers for serialization · bbf3de23
  peastman authored Dec 04, 2013
  
  bbf3de23
26 Nov, 2013 3 commits
- Include serialization classes directly in main library · 537912e4
  peastman authored Nov 26, 2013
  
  537912e4
- Removed files related to the old wrapper generators · c63c2c0d
  peastman authored Nov 25, 2013
  
  c63c2c0d
- Bug fixes to wrapper generation. Implemented wrappers for AMOEBA. · 3848adc6
  peastman authored Nov 25, 2013
  
  3848adc6
22 Nov, 2013 2 commits
- Finished wrappers for main library · 19266648
  peastman authored Nov 22, 2013
  
  19266648
- Implemented generating Fortran wrapper header · a27fd3dc
  peastman authored Nov 21, 2013
  
  a27fd3dc
21 Nov, 2013 2 commits
- Finished C wrapper generation · 3fda9879
  peastman authored Nov 21, 2013
  
  3fda9879
- Continuing to reimplement wrapper generation · 772b8a15
  peastman authored Nov 21, 2013
  
  772b8a15
09 Nov, 2013 1 commit
- Began rewriting C/Fortran wrapper generation to use Doxygen/Python instead of gccxml/XSLT · 81baff51
  peastman authored Nov 08, 2013
  
  81baff51
06 Nov, 2013 1 commit
- Improved the geometry of hydroxyls when adding hydrogens · cf80933e
  peastman authored Nov 06, 2013
  
  cf80933e
30 Oct, 2013 1 commit
- Skip all /internal directories when building Python wrappers. This allows the... · 521f61ef
  peastman authored Oct 30, 2013
```
Skip all /internal directories when building Python wrappers.  This allows the configuration file to be simplified.
```
  521f61ef
29 Oct, 2013 2 commits
- typo · 6073a3bb
  Robert McGibbon authored Oct 29, 2013
  
  6073a3bb
- Fix · bb259945
  Robert McGibbon authored Oct 28, 2013
  
  bb259945