Commits · 5d4f86a466e32aff8acc18f4f532bcbdbd8056e0 · tsoc / openmm

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24 Jan, 2013 1 commit
- Added state serialization and deserialization support for Python · 5d4f86a4
  Yutong Zhao authored Jan 24, 2013
  
  5d4f86a4
23 Jan, 2013 3 commits
- Final documentation updates for 5.0. · 898ddbe7
  Peter Eastman authored Jan 23, 2013
  
  898ddbe7
- Added a missing OPENMM_EXPORT for StateBuilder · 0030a5ef
  Yutong Zhao authored Jan 23, 2013
  
  0030a5ef
- Created StateBuilder as a mechanism for creating new State objects · 68b065e5
  Peter Eastman authored Jan 23, 2013
  
  68b065e5
22 Jan, 2013 1 commit
- Included a missing include file for the unit test for State serialization. · a414ed23
  Yutong Zhao authored Jan 22, 2013
  
  a414ed23
21 Jan, 2013 2 commits
- Changes to AMOEBA to better match Tinker · 3cabfb9c
  Peter Eastman authored Jan 21, 2013
  
  3cabfb9c
- Added Serialization support for states. Also added a unit-test. · 8fc1d49f
  Yutong Zhao authored Jan 21, 2013
  
  8fc1d49f
19 Jan, 2013 1 commit
- Added GromacsTopFile · 277ab730
  Peter Eastman authored Jan 19, 2013
  
  277ab730
16 Jan, 2013 1 commit
- Regenerated amber10.xml based on files from AMBER 12 · c7d98471
  Peter Eastman authored Jan 16, 2013
  
  c7d98471
14 Jan, 2013 2 commits
- Eliminated unnecessary copy of the PME grid · 71d89f7f
  Peter Eastman authored Jan 14, 2013
  
  71d89f7f
- On Windows, an incorrect flag was being passed to nvcc · 5c2569b0
  Peter Eastman authored Jan 14, 2013
  
  5c2569b0
13 Jan, 2013 2 commits
- Fixed potential energy discrepancies in large systems between CUDA and... · 49118236
  Yutong Zhao authored Jan 13, 2013
```
Fixed potential energy discrepancies in large systems between CUDA and Reference platform. The energy calculation now uses the same method as that of reciprocalConvolution so it mirrors the reference implementation. OpenCL is fine.  
```
  49118236
- Moved some code from header to cpp file to avoid an error generating the C wrappers · 407c0b93
  Peter Eastman authored Jan 13, 2013
  
  407c0b93
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
11 Jan, 2013 2 commits
- Adjusted a stochastic test case to make it fail less often · 50aa7171
  Peter Eastman authored Jan 11, 2013
  
  50aa7171
- Fixed a segfault in mixed precision mode · 77e0274d
  Peter Eastman authored Jan 11, 2013
  
  77e0274d
10 Jan, 2013 3 commits
- Added missing imports · 9ca5ce7f
  Peter Eastman authored Jan 10, 2013
  
  9ca5ce7f
- Prevent exception when calling getState() before step() has been called. · 1375899c
  Peter Eastman authored Jan 10, 2013
  
  1375899c
- Improved test cases for variable time step integrators · 30fa6ecb
  Peter Eastman authored Jan 10, 2013
  
  30fa6ecb
07 Jan, 2013 1 commit
- Fixed crashes in variable time step integrators · 042b8c2c
  Peter Eastman authored Jan 07, 2013
  
  042b8c2c
22 Dec, 2012 1 commit
- Further updates to manual for 5.0 · 94fd9e1d
  Peter Eastman authored Dec 22, 2012
  
  94fd9e1d
21 Dec, 2012 4 commits
- Updated Developer Guide for 5.0 · 1f37587d
  Peter Eastman authored Dec 21, 2012
  
  1f37587d
- 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
- Improved Doxygen comments to mention updateParametersInContext(). · bc63b4b5
  Peter Eastman authored Dec 21, 2012
  
  bc63b4b5
18 Dec, 2012 3 commits
- Updated Python version number to 5.0. · e6220a01
  Peter Eastman authored Dec 18, 2012
  
  e6220a01
- Plugins were ignoring the options for whether to build OpenCL and CUDA test cases · c4e46a10
  Peter Eastman authored Dec 18, 2012
  
  c4e46a10
- Fixed compilation errors on some older compilers · 6a83f3ee
  Peter Eastman authored Dec 18, 2012
  
  6a83f3ee
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
15 Dec, 2012 1 commit
- Improvement to Python documentation generation · 05416ef4
  Peter Eastman authored Dec 15, 2012
  
  05416ef4
14 Dec, 2012 7 commits
- Deleted obsolete documentation files · 4a733da3
  Peter Eastman authored Dec 14, 2012
  
  4a733da3
- Fixed compilation error on some compilers that weren't able to locate a header file. · a09f73ff
  Peter Eastman authored Dec 14, 2012
  
  a09f73ff
- Updated version number to 5.0 · 1a51d349
  Peter Eastman authored Dec 14, 2012
  
  1a51d349
- When converting to fixed point, multiply by 0x100000000 instead of 0xFFFFFFFF.... · 18355094
  Peter Eastman authored Dec 14, 2012
```
When converting to fixed point, multiply by 0x100000000 instead of 0xFFFFFFFF.  This should be (very very slightly) more accurate, since its reciprocal can be exactly represented in floating point.
```
  18355094
- Added an ewaldErrorTolerance option to AmberPrmtopFile · a6bb39a3
  Peter Eastman authored Dec 14, 2012
  
  a6bb39a3
- Minor fixes · 39267487
  Peter Eastman authored Dec 14, 2012
  
  39267487
- Lots of updates for version 5.0 · d71e72fd
  Peter Eastman authored Dec 14, 2012
  
  d71e72fd