Commits · a993d7abb91b2403c5834ff15fae7bf431d0227b · 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 5 commits
- rename · 32f3f572
  Robert McGibbon authored May 20, 2014
  
  32f3f572
- rename · 954ac877
  Robert McGibbon authored May 20, 2014
  
  954ac877
- 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
16 May, 2014 1 commit
- Further cleanup and optimization to NEON vector operations · 04f2d85a
  peastman authored May 15, 2014
  
  04f2d85a
15 May, 2014 1 commit
- Optimizations to the NEON versions of round(), floor(), and ceil() · 9cac3275
  peastman authored May 15, 2014
  
  9cac3275
14 May, 2014 1 commit
- Preliminary support for ARM/Android. · 454caac9
  peastman authored May 14, 2014
  
  454caac9
27 Apr, 2014 2 commits
- Guard against multiple definition of M_PI · be0205e3
  Sam Mikes authored Apr 27, 2014
  
  be0205e3
- VS2013 requires <algorithm> for std::min, std::max · 169083af
  Sam Mikes authored Apr 27, 2014
  
  169083af
24 Apr, 2014 1 commit
- Created CUDA and OpenCL implementations of LocalCoordinatesSite · c88213f8
  peastman authored Apr 24, 2014
  
  c88213f8
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
14 Apr, 2014 3 commits
- Undo changes. · f755a61a
  John Chodera (MSKCC) authored Apr 14, 2014
  
  f755a61a
- Removed fiels that didn't below. · ab41f844
  John Chodera (MSKCC) authored Apr 14, 2014
  
  ab41f844
- Added defaults to make serialization of CustomNonbondedForce and... · 36e01b67
  John Chodera (MSKCC) authored Apr 14, 2014
```
Added defaults to make serialization of CustomNonbondedForce and NonbondedForce backward-compatible.
```
  36e01b67
12 Apr, 2014 1 commit
- Added assertion utility to compare containers. · 8a916db3
  John Chodera (MSKCC) authored Apr 12, 2014
  
  8a916db3
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
27 Feb, 2014 1 commit
- Fixed a minor error in Doxygen comments · 47a5e2a4
  peastman authored Feb 27, 2014
  
  47a5e2a4
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