Commits · fcba92a6aa1f2867642ab4fd12deedd5473cbc39 · tsoc / openmm

14 Jul, 2014 1 commit
- Updated long range correction code to work with new style tabulated functions · fc8d3933
  peastman authored Jul 14, 2014
  
  fc8d3933
12 Jun, 2014 1 commit
- Throw OpenMMException instead of std::runtime_error · 4089b688
  Peter Eastman authored Jun 12, 2014
  
  4089b688
10 Jun, 2014 2 commits
- Make sure that calling createExclusionsFromBonds() with bondCutoff=0 never adds exclusions · b369cadf
  peastman authored Jun 10, 2014
  
  b369cadf
- Created CustomNonbondedForce::createExclusionsFromBonds() · 54f10a3c
  peastman authored Jun 10, 2014
  
  54f10a3c
20 May, 2014 3 commits
- fix path · 3fdc46a2
  Robert McGibbon authored May 19, 2014
  
  3fdc46a2
- separate files · 46b35a36
  Robert McGibbon authored May 19, 2014
  
  46b35a36
- Seed the rng from urandom · 4b1c362c
  Robert McGibbon authored May 19, 2014
  
  4b1c362c
27 Apr, 2014 1 commit
- VS2013 requires <algorithm> for std::min, std::max · 169083af
  Sam Mikes authored Apr 27, 2014
  
  169083af
23 Apr, 2014 1 commit
- Created LocalCoordinatesSite, including reference implementation · 4be5daf1
  peastman authored Apr 23, 2014
  
  4be5daf1
20 Apr, 2014 1 commit
- magic bytes · e78c723b
  Robert McGibbon authored Apr 20, 2014
  
  e78c723b
05 Apr, 2014 1 commit
- Typo fix (represnted -> represented) and remove the execution permission bit · f716900a
  Jason Swails authored Apr 05, 2014
```
from all .cpp and .h files.
```
  f716900a
03 Apr, 2014 1 commit
- Exposed getMolecules() in the public API · abd4ebdc
  peastman authored Apr 03, 2014
  
  abd4ebdc
28 Mar, 2014 2 commits
- Update ContextImpl.cpp · af2b6da0
  Robert McGibbon authored Mar 27, 2014
  
  af2b6da0
- Add magic bytes · 1bf7f75f
  Robert McGibbon authored Mar 27, 2014
  
  1bf7f75f
11 Mar, 2014 2 commits
- Added option to explicitly set PME parameters · c9eef8cf
  peastman authored Mar 11, 2014
  
  c9eef8cf
- Created a property for setting the number of CPU cores to use · 424bfe9c
  peastman authored Mar 11, 2014
  
  424bfe9c
04 Mar, 2014 1 commit
- Revert "Added System::getNumDegreesOfFreedom()" · 52c35f70
  peastman authored Mar 04, 2014
```
This reverts commit 542ee547.
```
  52c35f70
03 Mar, 2014 3 commits
- Added System::getNumDegreesOfFreedom() · 542ee547
  peastman authored Mar 03, 2014
  
  542ee547
- Convert interaction counting to long long int to avoid integer overflows in · c7549a4b
  Jason Swails authored Mar 03, 2014
```
CustomNonbondedForceImpl long-range correction.
```
  c7549a4b
- More int -> double conversions to avoid overflows on _very_ big systems in which · 7e597980
  Jason Swails authored Mar 03, 2014
```
the square of the number of particles in the dominant LJ type overflows
integers.
```
  7e597980
02 Mar, 2014 2 commits
- One more int -> double · 42fefa91
  Jason Swails authored Mar 02, 2014
  
  42fefa91
- Fix long-range vdW correction for real systems. · b0c5b0c1
  Jason Swails authored Mar 02, 2014
  
  b0c5b0c1
28 Feb, 2014 2 commits
- reset threadpool · b41dc1fc
  Robert McGibbon authored Feb 28, 2014
  
  b41dc1fc
- change travis? · 6a95f707
  Robert McGibbon authored Feb 28, 2014
  
  6a95f707
31 Jan, 2014 1 commit
- Renamed methods for dealing with TabulatedFunctions to avoid problems in... · 75a04e7f
  peastman authored Jan 31, 2014
```
Renamed methods for dealing with TabulatedFunctions to avoid problems in wrapper APIs.  Also fixed a few bugs.
```
  75a04e7f
30 Jan, 2014 3 commits
- Created OpenCL and CUDA implementations of Continuous3DFunction · 3279c73a
  peastman authored Jan 30, 2014
  
  3279c73a
- Created reference implementation of Continuous3DFunction · c9c218ac
  peastman authored Jan 30, 2014
  
  c9c218ac
- Added 3D spline functions to SplineFitter · 9d3636f4
  peastman authored Jan 30, 2014
  
  9d3636f4
29 Jan, 2014 2 commits
- Created OpenCL and CUDA implementations of Continuous2DFunction · 9434c6e8
  peastman authored Jan 29, 2014
  
  9434c6e8
- Created reference implementation of Continuous2DFunction · 4cfeb429
  peastman authored Jan 28, 2014
  
  4cfeb429
28 Jan, 2014 1 commit
- Added 2D spline functions to SplineFitter · 5b0e8f29
  peastman authored Jan 28, 2014
  
  5b0e8f29
27 Jan, 2014 1 commit
- Delete TabulatedFunctions when their owner is deleted · 5d4dcb42
  peastman authored Jan 27, 2014
  
  5d4dcb42
25 Jan, 2014 1 commit
- Created Discrete2DFunction and Discrete3DFunction · a773952e
  peastman authored Jan 24, 2014
  
  a773952e
24 Jan, 2014 1 commit
- Created Discrete1DFunction · 56e36449
  peastman authored Jan 24, 2014
  
  56e36449
23 Jan, 2014 2 commits
- Converted reference platform to process tabulated functions with the TabulatedFunction API · 98640b63
  peastman authored Jan 23, 2014
  
  98640b63
- Created new API for tabulated functions · dabc225e
  peastman authored Jan 23, 2014
  
  dabc225e
06 Jan, 2014 1 commit
- Improved logic for selecting a platform to better deal with exceptions in context initialization · d91e3f19
  peastman authored Jan 06, 2014
  
  d91e3f19
04 Jan, 2014 1 commit

Added missing required kernel names (ApplyConstraintsKernel and... · 9bb2259d

John Chodera authored Jan 04, 2014

Added missing required kernel names (ApplyConstraintsKernel and VirtualSitesKernel) to check for platform capabilities, since these kernels are initialized in the next code block.

9bb2259d

13 Dec, 2013 1 commit
- Detect if user specifies an unknown property name · 8beb127c
  peastman authored Dec 13, 2013
  
  8beb127c
29 Oct, 2013 1 commit
- Created ThreadPool to simplify parallel code · f3fe550a
  peastman authored Oct 29, 2013
  
  f3fe550a