Commits · 8a8873c66b0c88246c8c63e1a32815d497979720 · tsoc / openmm

24 May, 2013 4 commits
- Added DrudeSCFIntegrator to the Python wrappers · f8f80693
  peastman authored May 24, 2013
  
  f8f80693
- Implemented updateParametersInContext() for DrudeForce · 112b1993
  peastman authored May 24, 2013
  
  112b1993
- Created OpenCL implementation of DrudeSCFIntegrator · 16bd6601
  peastman authored May 24, 2013
  
  16bd6601
- Created CUDA implementation of DrudeSCFIntegrator · 8f5c9840
  peastman authored May 23, 2013
  
  8f5c9840
23 May, 2013 1 commit
- Created DrudeSCFIntegrator, including reference implementation · 7cbb8a01
  peastman authored May 22, 2013
  
  7cbb8a01
22 May, 2013 1 commit
- Fixed errors in DrudeLangevinIntegrator in mixed or double precision mode · 6a7e5591
  peastman authored May 22, 2013
  
  6a7e5591
21 May, 2013 1 commit
- Implemented serialization for Drude plugin · 6185317a
  peastman authored May 21, 2013
  
  6185317a
17 May, 2013 1 commit
- Fixed incorrect Windows export · c25b90c0
  Peter Eastman authored May 17, 2013
  
  c25b90c0
16 May, 2013 1 commit
- Created OpenCL implementation of DrudeForce and DrudeLangevinIntegrator · f8c98f32
  Peter Eastman authored May 16, 2013
  
  f8c98f32
15 May, 2013 2 commits
- Created CUDA implementation of DrudeForce and DrudeLangevinIntegrator · 09a8475d
  Peter Eastman authored May 15, 2013
  
  09a8475d
- Bug fixes to reference implementation of DrudeLangevinIntegrator · c7711f74
  Peter Eastman authored May 15, 2013
  
  c7711f74
14 May, 2013 1 commit
- Began implementing Drude plugin · 31d761d5
  Peter Eastman authored May 14, 2013
  
  31d761d5
06 May, 2013 1 commit
- When querying multipole moments, avoid recalculating the multipoles if they are already valid · c2d05069
  Peter Eastman authored May 06, 2013
  
  c2d05069
26 Apr, 2013 1 commit
- Fixed thread synchronization problem in RPMD kernels · 647b2ea1
  Peter Eastman authored Apr 26, 2013
  
  647b2ea1
25 Apr, 2013 2 commits
- OpenCL double precision RPMD test was not being run · 87b06907
  Peter Eastman authored Apr 25, 2013
  
  87b06907
- Fixed thread synchronization problem in RPMD kernels · bcf9f9b4
  Peter Eastman authored Apr 25, 2013
  
  bcf9f9b4
15 Apr, 2013 1 commit
- Context constructor now uses const System&, guaranteeing that System won't be modified. · 0307a0db
  Yutong Zhao authored Apr 15, 2013
  
  0307a0db
10 Apr, 2013 2 commits
- Added volatile keyword to fix crashes on some GPUs · 83284ce6
  Peter Eastman authored Apr 10, 2013
  
  83284ce6
- RPMD supports virtual sites · 3e7616fc
  Peter Eastman authored Apr 10, 2013
  
  3e7616fc
09 Apr, 2013 2 commits
- RPMDIntegrator throws an exception if the System includes virtual sites · d5b80604
  Peter Eastman authored Apr 09, 2013
  
  d5b80604
- Bug fix · 703842be
  Peter Eastman authored Apr 09, 2013
  
  703842be
05 Apr, 2013 1 commit
- RPMDIntegrator::getState() applies periodic boundary conditions based on copy 0 (see bug 1833) · 9a55eeec
  Peter Eastman authored Apr 05, 2013
  
  9a55eeec
03 Apr, 2013 2 commits
- Copied Lee-Ping's fixes to the CUDA test over to the reference one · b8618886
  Peter Eastman authored Apr 03, 2013
  
  b8618886
- Modified TestCudaAmoebaMultipoleForce to agree with unit-correction. · 9a59374e
  Lee-Ping Wang authored Apr 03, 2013
  
  9a59374e
26 Mar, 2013 1 commit
- Fixed compilation error on Windows · df265df8
  Peter Eastman authored Mar 26, 2013
  
  df265df8
22 Mar, 2013 3 commits
- Fixed test cases for serializing AMOEBA forces · c4e26638
  Peter Eastman authored Mar 22, 2013
  
  c4e26638
- Replaced lots of tabs with spaces · b723e4af
  Peter Eastman authored Mar 22, 2013
  
  b723e4af
- Merged 5.1Optimizations branch back to trunk · 93c467b2
  Peter Eastman authored Mar 22, 2013
  
  93c467b2
17 Mar, 2013 1 commit

Fixed units for AMOEBA dipole and quadrupole moment (now returns Debye and... · 4386b1a8

Lee-Ping Wang authored Mar 17, 2013

Fixed units for AMOEBA dipole and quadrupole moment (now returns Debye and Debye * Angstrom, not Debye/10 and Debye*Angstrom/100.)  Rationale is that Debye/10 is not a common physical unit.  Note that CUDA platform still gets quadrupole to be incorrect.

4386b1a8

14 Feb, 2013 1 commit
- RPMDIntegrator invokes updateContextState() (see bug 1798) · 88812cd1
  Peter Eastman authored Feb 14, 2013
  
  88812cd1
21 Jan, 2013 1 commit
- Changes to AMOEBA to better match Tinker · 3cabfb9c
  Peter Eastman authored Jan 21, 2013
  
  3cabfb9c
12 Jan, 2013 3 commits
- Revert to revision 3571. · 0c96184b
  Lee-Ping Wang authored Jan 12, 2013
  
  0c96184b
- Modified the AmoebaMultipoleForce.getSystemMultipoleMoments method with two... · f028c07d
  Lee-Ping Wang authored Jan 12, 2013
```
Modified the AmoebaMultipoleForce.getSystemMultipoleMoments method with two extra arguments; toggle whether to evaluate energy/force and select maximum multipole order.
```
  f028c07d
- Fixed segfault when deleting the Context and Integrator in the wrong order · 1f7b71c5
  Peter Eastman authored Jan 12, 2013
  
  1f7b71c5
10 Jan, 2013 1 commit
- Prevent exception when calling getState() before step() has been called. · 1375899c
  Peter Eastman authored Jan 10, 2013
  
  1375899c
21 Dec, 2012 2 commits
- Renamed a misnamed method in AmoebaMultipoleForce · 9b6e8314
  Peter Eastman authored Dec 21, 2012
  
  9b6e8314
- Improved Doxygen comments to mention updateParametersInContext(). · dcc334a9
  Peter Eastman authored Dec 21, 2012
  
  dcc334a9
18 Dec, 2012 1 commit
- Plugins were ignoring the options for whether to build OpenCL and CUDA test cases · c4e46a10
  Peter Eastman authored Dec 18, 2012
  
  c4e46a10
17 Dec, 2012 2 commits
- Fixed bug in generating AMOEBA C/Fortran wrappers · ce22c4ed
  Peter Eastman authored Dec 17, 2012
  
  ce22c4ed
- Workaround for Visual Studio bug that causes very slow compilation · 28eebe64
  Peter Eastman authored Dec 17, 2012
  
  28eebe64