Commits · e852683d47028779d5ff85186a2b549f7f65a56d · tsoc / openmm

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14 Mar, 2012 3 commits
- Renamed files to avoid compilation errors on OS X Lion · e852683d
  Peter Eastman authored Mar 14, 2012
  
  e852683d
- AMD support for 64 bit fixed point forces (currently disabled) · a5a7b902
  Peter Eastman authored Mar 14, 2012
  
  a5a7b902
- Added missing virtual destructors · efd4a19a
  Peter Eastman authored Mar 14, 2012
  
  efd4a19a
02 Mar, 2012 3 commits
- Tony's patch to set number of work groups better on AMD processors · 385c1475
  Peter Eastman authored Mar 02, 2012
  
  385c1475
- Throw exception if the box size is reduced to less than twice the cutoff · 801c43ee
  Peter Eastman authored Mar 02, 2012
  
  801c43ee
- Bug fix · 1bcdd3e2
  Peter Eastman authored Mar 02, 2012
  
  1bcdd3e2
28 Feb, 2012 2 commits
- Made test case slightly more tolerant, since SETTLE can introduce small velocity errors · 7401af02
  Peter Eastman authored Feb 28, 2012
  
  7401af02
- Optimizations to SETTLE · caa4fc5a
  Peter Eastman authored Feb 28, 2012
  
  caa4fc5a
24 Feb, 2012 2 commits
- Fixed bugs in CustomIntegrator, including incorrect examples of velocity verlet with constraints · 7b383c7e
  Peter Eastman authored Feb 24, 2012
  
  7b383c7e
- Reimplemented SETTLE velocity constraints with a different algorithm. The old... · dee35ab2
  Peter Eastman authored Feb 24, 2012
```
Reimplemented SETTLE velocity constraints with a different algorithm.  The old one produced incorrect results.
```
  dee35ab2
18 Feb, 2012 1 commit
- getState() can specify which force groups to use · 1595bb7b
  Peter Eastman authored Feb 18, 2012
  
  1595bb7b
16 Feb, 2012 1 commit
- CustomIntegrator computed energy incorrectly · 18c9ba59
  Peter Eastman authored Feb 16, 2012
  
  18c9ba59
14 Feb, 2012 2 commits
- OpenCL implementation of multiple time step integrators · 91247209
  Peter Eastman authored Feb 14, 2012
  
  91247209
- Created architecture for multiple time step integrators and completed reference implementation · 8ecf9e35
  Peter Eastman authored Feb 14, 2012
  
  8ecf9e35
10 Feb, 2012 2 commits
- Fixed bug applying constraints for CustomIntegrator · 34bd3ee9
  Peter Eastman authored Feb 10, 2012
  
  34bd3ee9
- ApplyConstraintsKernel did not work correctly · cf7a8bcb
  Peter Eastman authored Feb 10, 2012
  
  cf7a8bcb
31 Jan, 2012 2 commits
- LocalEnergyMinimizer works with virtual sites · f30ddfa4
  Peter Eastman authored Jan 31, 2012
  
  f30ddfa4
- Added index bounds checking to lots of methods · a566a074
  Peter Eastman authored Jan 31, 2012
  
  a566a074
27 Jan, 2012 1 commit
- Tony's optimizations to reduce local memory use · fed50628
  Peter Eastman authored Jan 27, 2012
  
  fed50628
26 Jan, 2012 2 commits
- ForceField support TIP4P and TIP5P · 2dd09317
  Peter Eastman authored Jan 26, 2012
  
  2dd09317
- More fixes to compilation errors · 274be989
  Peter Eastman authored Jan 26, 2012
  
  274be989
25 Jan, 2012 2 commits
- Tony's changes to fix errors on Windows · 832794f5
  Peter Eastman authored Jan 25, 2012
  
  832794f5
- OpenCL implementation of virtual sites · 94ecc958
  Peter Eastman authored Jan 25, 2012
  
  94ecc958
14 Jan, 2012 1 commit
- Bug fix to previous bug fix · b0bda3a1
  Peter Eastman authored Jan 14, 2012
  
  b0bda3a1
13 Jan, 2012 3 commits
- Fixed bug in CustomIntegrator when atoms get reordered · 69812ad7
  Peter Eastman authored Jan 13, 2012
  
  69812ad7
- Deleted a file that is no longer used. · 43e57ba0
  Peter Eastman authored Jan 13, 2012
  
  43e57ba0
- Tony Tye's optimizations to sorting. Also a couple of other very minor fixes. · c35407a8
  Peter Eastman authored Jan 13, 2012
  
  c35407a8
12 Jan, 2012 2 commits
- Implemented per-DOF uniform random numbers for OpenCL. Also fixed some bugs... · 052aea3e
  Peter Eastman authored Jan 12, 2012
```
Implemented per-DOF uniform random numbers for OpenCL.  Also fixed some bugs in getting and setting per-DOF variables.
```
  052aea3e
- Optimizations to CustomIntegrator: sum energy on the device, merge kernels when possible · 0d5f265c
  Peter Eastman authored Jan 12, 2012
  
  0d5f265c
11 Jan, 2012 3 commits
- Computing energy without forces caused the array of forces to be overwritten · b45e0d8e
  Peter Eastman authored Jan 11, 2012
  
  b45e0d8e
- Fixed bugs in velocity constraints · 5f95295e
  Peter Eastman authored Jan 11, 2012
  
  5f95295e
- Continuing to implement OpenCL CustomIntegrator: added velocity constraints... · 12c95e78
  Peter Eastman authored Jan 11, 2012
```
Continuing to implement OpenCL CustomIntegrator: added velocity constraints (not yet fully debugged)
```
  12c95e78
09 Jan, 2012 2 commits
- Fixed compilation error when using double precision for CustomIntegrator · f820e172
  Peter Eastman authored Jan 09, 2012
  
  f820e172
- Continuing to implement OpenCL CustomIntegrator: added position constraints,... · 9e4cf579
  Peter Eastman authored Jan 09, 2012
```
Continuing to implement OpenCL CustomIntegrator: added position constraints, and use double precision where possible
```
  9e4cf579
06 Jan, 2012 2 commits
- Continuing implementation of OpenCL CustomIntegrator · dc8625a0
  Peter Eastman authored Jan 06, 2012
  
  dc8625a0
- Beginnings of OpenCL implementation of CustomIntegrator · c7c13602
  Peter Eastman authored Jan 06, 2012
  
  c7c13602
13 Dec, 2011 2 commits
- Minor cleanup · c178e2c1
  Peter Eastman authored Dec 13, 2011
  
  c178e2c1
- Workarounds for bug in AMD compiler on Mac · 6bea0a80
  Peter Eastman authored Dec 13, 2011
  
  6bea0a80
12 Dec, 2011 2 commits
- Removed test Ewald/PME test for small systems · 8ae2a598
  Mark Friedrichs authored Dec 12, 2011
  
  8ae2a598
- Really(?) fixed illegal memory access · dacebfd3
  Peter Eastman authored Dec 12, 2011
  
  dacebfd3