Commits · 9d008d0d6be47a7f651703839f9a02fcbbc20f89 · tsoc / openmm

20 Aug, 2009 1 commit
- Mods required for Windows · 0a930401
  Mark Friedrichs authored Aug 20, 2009
  
  0a930401
19 Aug, 2009 3 commits
- Missing argument for TestCudaUsingParameterFile test · 6bfd7ab8
  Mark Friedrichs authored Aug 19, 2009
  
  6bfd7ab8
- Added tests based on parameter files · b04bb22c
  Mark Friedrichs authored Aug 19, 2009
  
  b04bb22c
- Fixed a bug in identifying molecules · 64be7b68
  Peter Eastman authored Aug 19, 2009
  
  64be7b68
17 Aug, 2009 1 commit
- Changes to fix compilation errors under Windows · 49aa594d
  Peter Eastman authored Aug 17, 2009
  
  49aa594d
11 Aug, 2009 3 commits
- Implemented CUDA calculation for Ewald energy · 12737efd
  Peter Eastman authored Aug 11, 2009
  
  12737efd
- Completed CUDA implementation of CustomNonbondedForce · 78c26f71
  Peter Eastman authored Aug 11, 2009
  
  78c26f71
- Continuing CUDA implementation of CustomNonbondedForce · a3464898
  Peter Eastman authored Aug 11, 2009
  
  a3464898
08 Aug, 2009 1 commit
- Simplified and optimized calculation of energies · 0541e749
  Peter Eastman authored Aug 08, 2009
  
  0541e749
06 Aug, 2009 1 commit
- Began CUDA implementation of CustomNonbondedForce · c9bf6eee
  Peter Eastman authored Aug 06, 2009
  
  c9bf6eee
17 Jul, 2009 1 commit
- Created CUDA implementation of VariableLangevinIntegrator · bc00090d
  Peter Eastman authored Jul 17, 2009
  
  bc00090d
16 Jul, 2009 1 commit
- Created API for platform-specific properties. CudaPlatform has a property for setting the device. · d147fc2c
  Peter Eastman authored Jul 16, 2009
  
  d147fc2c
14 Jul, 2009 2 commits
- Renamed OpenMMContext to Context · a4020466
  Peter Eastman authored Jul 14, 2009
  
  a4020466
- Allow the user to specify the reaction field dielectric constant · 95b8dbd6
  Peter Eastman authored Jul 14, 2009
  
  95b8dbd6
08 Jul, 2009 1 commit
- Implemented VariableVerletIntegrator::stepTo() · 3adfe31f
  Peter Eastman authored Jul 08, 2009
  
  3adfe31f
02 Jul, 2009 1 commit
- Automatically select Ewald parameters based on error tolerance · 83d57922
  Peter Eastman authored Jul 02, 2009
  
  83d57922
27 Jun, 2009 1 commit
- Another file that got deleted by Subversion · 9acf1009
  Peter Eastman authored Jun 27, 2009
  
  9acf1009
16 Jun, 2009 1 commit
- Modified TestCudaGBSAOBCForce to make atoms closer together · b12bd24c
  Peter Eastman authored Jun 16, 2009
  
  b12bd24c
15 May, 2009 1 commit
- Completed Cuda implementation of Ewald method · fe1e6ffa
  Rossen Apostolov authored May 15, 2009
  
  fe1e6ffa
06 May, 2009 2 commits
- Fixed a bug in random number generation for the CUDA platform. Updated test cases. · 852bfaea
  Peter Eastman authored May 06, 2009
  
  852bfaea
- Began CUDA implementation of C-SHAKE algorithm · b2da8475
  Peter Eastman authored May 06, 2009
  
  b2da8475
04 May, 2009 1 commit
- Eliminated some Windows build warnings. · 1775e497
  Michael Sherman authored May 04, 2009
  
  1775e497
22 Apr, 2009 1 commit

(1) Minor changes to get rid of warnings from VC++. · e702e8bb

Michael Sherman authored Apr 22, 2009

(2) I disabled the block of code in the main CMakeLists file that tries to second guess VC++'s choices for runtime libraries. This was required for me to get CUDA to work in VC 2005 where the compiler always chooses multithreaded libraries. I verified that Brook will still build this way, but I haven't tested it.

e702e8bb

21 Apr, 2009 1 commit
- Moved header files into an openmm subdirectory · 644cc275
  Peter Eastman authored Apr 21, 2009
  
  644cc275
17 Apr, 2009 3 commits
- Fixed a test case that failed on some GPUs. · 11eab27d
  Peter Eastman authored Apr 17, 2009
  
  11eab27d
- Modified the API for lots of classes so that the number of... · 64493da6
  Peter Eastman authored Apr 17, 2009
```
Modified the API for lots of classes so that the number of particles/bonds/etc. need not be specified in the constructor.
```
  64493da6
- Redesigned the API for specifying exclusions and 1-4 interactions. · 29e3fa57
  Peter Eastman authored Apr 17, 2009
  
  29e3fa57
16 Apr, 2009 1 commit
- Optimized LINCS by merging kernels and implementing a syncAllThreads() function. · afd06645
  Peter Eastman authored Apr 16, 2009
  
  afd06645
08 Apr, 2009 2 commits
- Enhancements to CUDAStream to reduce the risk of bugs and make debugging easier · 306d99e8
  Peter Eastman authored Apr 08, 2009
  
  306d99e8
- Continuing implementation of LINCS for Cuda platform · 968cb132
  Peter Eastman authored Apr 08, 2009
  
  968cb132
06 Apr, 2009 1 commit
- Implemented the Ewald summation method in the reference platform. Preliminary... · d3b512ad
  Rossen Apostolov authored Apr 06, 2009
```
Implemented the Ewald summation method in the reference platform. Preliminary cuda prototype is included.
```
  d3b512ad
31 Mar, 2009 1 commit
- Preliminary implementation of LINCS (both reference and Cuda) · 72872e97
  Peter Eastman authored Mar 31, 2009
  
  72872e97
24 Mar, 2009 1 commit
- Keep atom coordinates in the first periodic cell to maintain precision. · 389563ef
  Peter Eastman authored Mar 24, 2009
  
  389563ef
10 Mar, 2009 1 commit
- Implemented finer grained neighbor list. Also various minor optimizations. · e04283fe
  Peter Eastman authored Mar 10, 2009
  
  e04283fe
28 Feb, 2009 1 commit
- Reduced memory use for random numbers. Also reduced the frequency of reordering water molecules. · aeb2f4ac
  Peter Eastman authored Feb 28, 2009
  
  aeb2f4ac
20 Feb, 2009 1 commit

Implemented setting random seed for reference platform, as well as adding it... · eb0bba22

Peter Eastman authored Feb 20, 2009

Implemented setting random seed for reference platform, as well as adding it as an option to BrownianIntegrator and AndersenThermostat.

eb0bba22

19 Feb, 2009 1 commit
- Checked in explicit solvent implementation for Cuda platform (cutoffs,... · df4b64cb
  Peter Eastman authored Feb 19, 2009
```
Checked in explicit solvent implementation for Cuda platform (cutoffs, periodic boundary conditions, SETTLE)
```
  df4b64cb
18 Nov, 2008 1 commit
- Fixed a test case that was failing, and enhanced several others · 806232c3
  Peter Eastman authored Nov 18, 2008
  
  806232c3
13 Nov, 2008 1 commit
- Increased tolerances on test cases that were failing. · c21572bb
  Peter Eastman authored Nov 13, 2008
  
  c21572bb
04 Nov, 2008 1 commit
- Implemented dynamic loading of platforms from DLLs. Also fixed a lot of... · a416009a
  Peter Eastman authored Nov 04, 2008
```
Implemented dynamic loading of platforms from DLLs.  Also fixed a lot of compilation errors and warnings under Windows.
```
  a416009a