Commits · 43443ca4f9e35b684f67a8468f31f3428ff9d2c3 · tsoc / openmm

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25 Apr, 2012 1 commit
- Fixed an error that made velocity constraints excessively slow · 43443ca4
  Peter Eastman authored Apr 25, 2012
  
  43443ca4
10 Apr, 2012 1 commit
- Fixed bug in CustomIntegrator computing global parameters · 90a5e2db
  Peter Eastman authored Apr 10, 2012
  
  90a5e2db
05 Apr, 2012 1 commit
- Disable using AMD GPUs on OS X · 50096c2b
  Peter Eastman authored Apr 05, 2012
  
  50096c2b
20 Mar, 2012 1 commit
- Tolerate round-off error when checking the box size against the cutoff distance · 56766760
  Peter Eastman authored Mar 20, 2012
  
  56766760
19 Mar, 2012 1 commit

Variable time step integrators correctly report the size of the last step... · 761b4bbf

Peter Eastman authored Mar 19, 2012

Variable time step integrators correctly report the size of the last step taken.  Also improved accuracy of integration unit tests.

761b4bbf

15 Mar, 2012 5 commits
- NonbondedForce sometimes included energy terms that weren't appropriate to the... · 1dffa999
  Peter Eastman authored Mar 15, 2012
```
NonbondedForce sometimes included energy terms that weren't appropriate to the specified force groups
```
  1dffa999
- Fixed error in CMake file · 44608e1c
  Peter Eastman authored Mar 15, 2012
  
  44608e1c
- Fixed compilation warning · c4e8dc27
  Peter Eastman authored Mar 15, 2012
  
  c4e8dc27
- Attempting to fix an error caused by the workaround for a Mac AMD bug · 1f17e08c
  Peter Eastman authored Mar 15, 2012
  
  1f17e08c
- Eliminated having CMake run programs to check for CUDA and OpenCL compatible... · 94fe05c2
  Peter Eastman authored Mar 15, 2012
```
Eliminated having CMake run programs to check for CUDA and OpenCL compatible GPUs.  They mostly just caused problems.
```
  94fe05c2
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 1 commit
- Computing energy without forces caused the array of forces to be overwritten · b45e0d8e
  Peter Eastman authored Jan 11, 2012
  
  b45e0d8e