Commits · 75f74defdd14aca3c062c32ba413116b433befc5 · tsoc / openmm

11 Aug, 2010 1 commit
- Added finite-difference test; modified energy consertvation check to handle equilibrations times=0 · 75f74def
  Mark Friedrichs authored Aug 11, 2010
  
  75f74def
09 Aug, 2010 4 commits
- More AMOEBA optimizations · 62e80df4
  Peter Eastman authored Aug 09, 2010
  
  62e80df4
- Fixed compilation error · e225905a
  Peter Eastman authored Aug 09, 2010
  
  e225905a
- Optimizations to KirkwoodEDiff kernel · f11d445b
  Peter Eastman authored Aug 09, 2010
  
  f11d445b
- Optimizations to Kirkwood kernel · 21ab511a
  Peter Eastman authored Aug 09, 2010
  
  21ab511a
07 Aug, 2010 1 commit
- Added tests for Gk + cavity term · 43c792f4
  Mark Friedrichs authored Aug 07, 2010
  
  43c792f4
06 Aug, 2010 3 commits
- Fixed problem w/ cavity force · a80b8a02
  Mark Friedrichs authored Aug 06, 2010
  
  a80b8a02
- Reduce dianostic output · 1f878f82
  Mark Friedrichs authored Aug 06, 2010
  
  1f878f82
- sharedMemoryPerBlock now obtained from gpuContext · eb2c0d30
  Mark Friedrichs authored Aug 06, 2010
  
  eb2c0d30
05 Aug, 2010 3 commits
- sharedMemoryPerBlock was not set correctly for 480 · e69c8c66
  Mark Friedrichs authored Aug 05, 2010
  
  e69c8c66
- Fixed bug in setting Cuda device · d7aa33fe
  Mark Friedrichs authored Aug 05, 2010
  
  d7aa33fe
- Cleanup of AmoebaTinkerParameterFile · ac8cb97f
  Mark Friedrichs authored Aug 05, 2010
  
  ac8cb97f
04 Aug, 2010 5 commits
- Fixed line read problem · 9a1ddaff
  Mark Friedrichs authored Aug 04, 2010
  
  9a1ddaff
- Mods to quiet gcc (Ubuntu 4.3.3-5ubuntu4) · accc4ccd
  Mark Friedrichs authored Aug 04, 2010
  
  accc4ccd
- Changes to remove compiler warnings · 853ae8e8
  Mark Friedrichs authored Aug 04, 2010
  
  853ae8e8
- Simplified energy conservation test · aa00d2ed
  Mark Friedrichs authored Aug 04, 2010
```
Kinetic energy when using Verlet is calculated as average of v_i-1 and v_i
```
  aa00d2ed
- Fixed errors running on compute 1.1 devices · 0aca702a
  Peter Eastman authored Aug 04, 2010
  
  0aca702a
03 Aug, 2010 1 commit
- Added #include <cstdio>' to fix problem w/ stderr not being found w/ gcc 4.4 · c9b1338b
  Mark Friedrichs authored Aug 03, 2010
  
  c9b1338b
31 Jul, 2010 1 commit
- Optimizations to Amoeba electrostatics kernel · 354f7b67
  Peter Eastman authored Jul 31, 2010
  
  354f7b67
30 Jul, 2010 1 commit
- Further optimizations · c2361935
  Peter Eastman authored Jul 30, 2010
  
  c2361935
29 Jul, 2010 4 commits
- Further optimizations · 72bd8a83
  Peter Eastman authored Jul 29, 2010
  
  72bd8a83
- 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
- Removed some accidentally included debugging code · 0df95c59
  Peter Eastman authored Jul 29, 2010
  
  0df95c59
28 Jul, 2010 4 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 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 2 commits
- Fixed bug w/ Torsions · d965d23d
  Mark Friedrichs authored Jul 27, 2010
```
Added export for Windows
Format change to accomadate Windows
```
  d965d23d
- 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 1 commit
- 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 1 commit
- Simplified reference code for accumulating energies · 5003591d
  Peter Eastman authored Jul 21, 2010
  
  5003591d
15 Jul, 2010 1 commit
- 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
29 Jun, 2010 1 commit
- Added static to __device__ declarations to allow compilation w/ CUDA 3.1 · 2833fb44
  Mark Friedrichs authored Jun 29, 2010
  
  2833fb44
01 Jun, 2010 1 commit
- Updated for recent changes to CMake scripts · 274842f3
  Peter Eastman authored Jun 01, 2010
  
  274842f3
21 May, 2010 1 commit
- Removed test · bba5e3cd
  Mark Friedrichs authored May 21, 2010
  
  bba5e3cd
14 May, 2010 1 commit
- Removed sfmt.h include · dc0e00de
  Mark Friedrichs authored May 14, 2010
  
  dc0e00de
13 May, 2010 1 commit
- Removed isNotReady() method · 2d9c3255
  Mark Friedrichs authored May 13, 2010
  
  2d9c3255