Commits · 80d8311ecb148f019fd9eb8493ad4f03d8f8e5f6 · tsoc / openmm

29 Jul, 2010 4 commits
- Improved accuracy of OutOfPlaneBend force · 80d8311e
  Mark Friedrichs authored Jul 29, 2010
  
  80d8311e
- Optimizations to Kirkwood kernel · 2af97193
  Peter Eastman authored Jul 29, 2010
  
  2af97193
- Fixed error when evaluating a tabulated function exactly at its end · b1232a0f
  Peter Eastman authored Jul 29, 2010
  
  b1232a0f
- Removed some accidentally included debugging code · 0df95c59
  Peter Eastman authored Jul 29, 2010
  
  0df95c59
28 Jul, 2010 6 commits
- Parameter file reader did not recognize \r as a delimiter · e4be7792
  Peter Eastman authored Jul 28, 2010
  
  e4be7792
- Fixed compilation errors on Linux · e37555bb
  Peter Eastman authored Jul 28, 2010
  
  e37555bb
- Fixed error in previous checkin · 59e00d79
  Peter Eastman authored Jul 28, 2010
  
  59e00d79
- Timo's changes to more accurately select the fastest device · df5654ef
  Peter Eastman authored Jul 28, 2010
  
  df5654ef
- Fixed parameter scaling issue w/ AmoebaHarmonicBondForce · 12680294
  Mark Friedrichs authored Jul 28, 2010
```
Test use env variable OPENMM_PLUGIN_DIR to find plugin
```
  12680294
- Missing Platform::getDefaultPluginsDirectory · 192670e9
  Mark Friedrichs authored Jul 28, 2010
  
  192670e9
27 Jul, 2010 3 commits
- Fixed bug w/ Torsions · d965d23d
  Mark Friedrichs authored Jul 27, 2010
```
Added export for Windows
Format change to accomadate Windows
```
  d965d23d
- Added code for Amoeba plugin · 3f434415
  Mark Friedrichs authored Jul 27, 2010
  
  3f434415
- Cleaned up for Windows compilation · f38a47e4
  Mark Friedrichs authored Jul 27, 2010
```
Removed cubic/quartic per-atom parameters from AmoebaHarmonicBondForce
```
  f38a47e4
26 Jul, 2010 1 commit

WCA force was overwriting total force vector · 7eaa5d29

Mark Friedrichs authored Jul 26, 2010

Modified out-of-plane bend force to improve stability
Redid arguments to kCalculateAmoebaCudaKirkwood to reduce lmem

7eaa5d29

23 Jul, 2010 2 commits
- Optimization for ATI: replaced if's with predication · 98b09e6f
  Peter Eastman authored Jul 23, 2010
  
  98b09e6f
- Update · 2c6cff12
  Mark Friedrichs authored Jul 23, 2010
  
  2c6cff12
22 Jul, 2010 1 commit
- Initial Amoeba · f7f79b04
  Mark Friedrichs authored Jul 22, 2010
  
  f7f79b04
21 Jul, 2010 4 commits
- Simplified reference code for accumulating energies · 5003591d
  Peter Eastman authored Jul 21, 2010
  
  5003591d
- Replaced a few more divisions by RECIP() · b8c624fa
  Peter Eastman authored Jul 21, 2010
  
  b8c624fa
- Minor optimization: replaced a few divisions by RECIP() calls · 43d61cd1
  Peter Eastman authored Jul 21, 2010
  
  43d61cd1
- Deleted lots of obsolete debugging code from the reference platform · b5858a8e
  Peter Eastman authored Jul 21, 2010
  
  b5858a8e
20 Jul, 2010 3 commits
- Use native_exp and native_log when they are sufficiently accurate · c87cee06
  Peter Eastman authored Jul 20, 2010
  
  c87cee06
- Created CUDA implementation of CMAPTorsionForce · 2a313e48
  Peter Eastman authored Jul 20, 2010
  
  2a313e48
- Added missing OPENMM_EXPORT. · 43b1bc95
  Christopher Bruns authored Jul 20, 2010
  
  43b1bc95
19 Jul, 2010 3 commits
- Created OpenCL implementation of CMAPTorsionForce · 258fd0f1
  Peter Eastman authored Jul 19, 2010
  
  258fd0f1
- Fixed incorrect fix for Windows compilation problems · 7ee0076d
  Peter Eastman authored Jul 19, 2010
  
  7ee0076d
- Various MSVC build issues: · 593d359c
  Christopher Bruns authored Jul 19, 2010
```
  sqrt of an integer is ambiguous
  methods declared to return a value must return a value
```
  593d359c
17 Jul, 2010 1 commit
- Implemented CMAPTorsionForce, including reference implementation · cf36f2e6
  Peter Eastman authored Jul 17, 2010
  
  cf36f2e6
16 Jul, 2010 1 commit
- Debug new spline code on Windows · 7b8089d3
  Christopher Bruns authored Jul 16, 2010
  
  7b8089d3
15 Jul, 2010 4 commits
- Removed an obsolete comment · 77cdc5f1
  Peter Eastman authored Jul 15, 2010
  
  77cdc5f1
- Created SplineFitter · 629a9631
  Peter Eastman authored Jul 15, 2010
  
  629a9631
- Install FreeEnergy plugin (Reference version) to the plugins directory. · e4ca66e4
  Christopher Bruns authored Jul 15, 2010
```
Note that I'm also modifying pyopenmm to be aware of this change.
```
  e4ca66e4
- MSVC does not support C99 struct initialization syntax. Workaround. · 80a36e4c
  Christopher Bruns authored Jul 15, 2010
  
  80a36e4c
13 Jul, 2010 1 commit
- LocalEnergyMinimizer works with constraints. Also added Context::applyConstraints(). · 56f05a6c
  Peter Eastman authored Jul 13, 2010
  
  56f05a6c
09 Jul, 2010 1 commit
- Created LocalEnergyMinimizer · 4b061bed
  Peter Eastman authored Jul 09, 2010
  
  4b061bed
08 Jul, 2010 1 commit
- Fixed bug that caused some interactions to be incorrectly excluded from Born sum · 1b56ffd8
  Peter Eastman authored Jul 08, 2010
  
  1b56ffd8
07 Jul, 2010 4 commits
- Workaround for bug in Nvidia's handling of constant memory · 1e37d91b
  Peter Eastman authored Jul 07, 2010
  
  1e37d91b
- Fixed bug in identifying exclusions · e3142025
  Peter Eastman authored Jul 07, 2010
  
  e3142025
- Updated the formula for PME grid size. Also specified that CUDA 3.1 is required. · 70c577f2
  Peter Eastman authored Jul 07, 2010
  
  70c577f2
- Reduced size of PME grid, since it was being made unnecessarily large for the requested accuracy. · 3bcd80b3
  Peter Eastman authored Jul 07, 2010
  
  3bcd80b3