Commits · 801c43ee422da26aeca82f74a3dd201e53f37d2a · tsoc / openmm

02 Mar, 2012 1 commit
- Throw exception if the box size is reduced to less than twice the cutoff · 801c43ee
  Peter Eastman authored Mar 02, 2012
  
  801c43ee
28 Feb, 2012 1 commit
- Made test case slightly more tolerant, since SETTLE can introduce small velocity errors · 7401af02
  Peter Eastman authored Feb 28, 2012
  
  7401af02
24 Feb, 2012 1 commit
- Fixed bugs in CustomIntegrator, including incorrect examples of velocity verlet with constraints · 7b383c7e
  Peter Eastman authored Feb 24, 2012
  
  7b383c7e
18 Feb, 2012 1 commit
- getState() can specify which force groups to use · 1595bb7b
  Peter Eastman authored Feb 18, 2012
  
  1595bb7b
14 Feb, 2012 1 commit
- OpenCL implementation of multiple time step integrators · 91247209
  Peter Eastman authored Feb 14, 2012
  
  91247209
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
25 Jan, 2012 1 commit
- 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 2 commits
- Fixed bug in CustomIntegrator when atoms get reordered · 69812ad7
  Peter Eastman authored Jan 13, 2012
  
  69812ad7
- 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 1 commit
- 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
11 Jan, 2012 1 commit
- Continuing to implement OpenCL CustomIntegrator: added velocity constraints... · 12c95e78
  Peter Eastman authored Jan 11, 2012
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Continuing to implement OpenCL CustomIntegrator: added velocity constraints (not yet fully debugged)
```
  12c95e78
09 Jan, 2012 1 commit
- Continuing to implement OpenCL CustomIntegrator: added position constraints,... · 9e4cf579
  Peter Eastman authored Jan 09, 2012
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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
12 Dec, 2011 1 commit
- Removed test Ewald/PME test for small systems · 8ae2a598
  Mark Friedrichs authored Dec 12, 2011
  
  8ae2a598
29 Nov, 2011 1 commit
- Removed very small system tests · b5812780
  Mark Friedrichs authored Nov 29, 2011
  
  b5812780
23 Nov, 2011 2 commits
- Added copyright · 2b508482
  Mark Friedrichs authored Nov 23, 2011
```
Removed debugging code
```
  2b508482
- Edits to remove some VC9 warnings · 36762962
  Mark Friedrichs authored Nov 23, 2011
  
  36762962
17 Nov, 2011 1 commit
- Fixed bug in parallel nonbonded force · 1e2606ec
  Peter Eastman authored Nov 17, 2011
  
  1e2606ec
12 Nov, 2011 1 commit
- Unit tests for nonbonded and GBSAOBC · c71f95bb
  Mark Friedrichs authored Nov 12, 2011
  
  c71f95bb
10 Nov, 2011 1 commit
- Fixed lots of warnings and errors on Lion · 03a5288d
  Peter Eastman authored Nov 10, 2011
  
  03a5288d
27 Oct, 2011 1 commit
- Added OpenCLPlatformIndex property for selecting platform · 6660be2f
  Peter Eastman authored Oct 27, 2011
  
  6660be2f
14 Sep, 2011 1 commit
- Created OpenCLBondedUtilities · 42b9d891
  Peter Eastman authored Sep 14, 2011
  
  42b9d891
07 Sep, 2011 1 commit
- Optimizations to FFT · c08d8a53
  Peter Eastman authored Sep 07, 2011
  
  c08d8a53
02 Sep, 2011 1 commit
- On Fermi, store forces as 64 bit fixed point and update with atomic... · d9029f61
  Peter Eastman authored Sep 02, 2011
```
On Fermi, store forces as 64 bit fixed point and update with atomic operations.  Also various other minor optimizations.
```
  d9029f61
07 Jul, 2011 1 commit
- Added lots of test cases for multi-GPU computation · aea33abb
  Peter Eastman authored Jul 07, 2011
  
  aea33abb
23 Apr, 2011 1 commit
- Continuing to implement multi-GPU support · b51a1b3c
  Peter Eastman authored Apr 23, 2011
  
  b51a1b3c
21 Apr, 2011 1 commit
- Began implementing multi-GPU support · e861abbc
  Peter Eastman authored Apr 21, 2011
  
  e861abbc
22 Mar, 2011 1 commit
- Trying to use an Integrator for multiple Contexts produces an exception · 7d4b549d
  Peter Eastman authored Mar 22, 2011
  
  7d4b549d
01 Feb, 2011 1 commit
- Test case was crashing if the neighbor list needed to be resized · 6f4944e0
  Peter Eastman authored Feb 01, 2011
  
  6f4944e0
28 Oct, 2010 1 commit
- Fixed test cases that were overly strict · d28df828
  Peter Eastman authored Oct 28, 2010
  
  d28df828
11 Oct, 2010 1 commit
- Custom functions are now represented by natural splines · 4e1e1b11
  Peter Eastman authored Oct 11, 2010
  
  4e1e1b11
28 Aug, 2010 1 commit
- AndersenThermostat works correctly with constraints (see bug 1319) · d9941f47
  Peter Eastman authored Aug 28, 2010
  
  d9941f47
23 Aug, 2010 1 commit
- Finished changes to reduce memory use for large systems · 839f9a81
  Peter Eastman authored Aug 23, 2010
  
  839f9a81
20 Aug, 2010 1 commit
- Continuing changes to reduce memory use for large systems · a8fe9cea
  Peter Eastman authored Aug 20, 2010
  
  a8fe9cea
19 Aug, 2010 1 commit
- Continuing changes to reduce memory use for large systems · 22078b69
  Peter Eastman authored Aug 19, 2010
  
  22078b69
19 Jul, 2010 1 commit
- Created OpenCL implementation of CMAPTorsionForce · 258fd0f1
  Peter Eastman authored Jul 19, 2010
  
  258fd0f1
13 Jul, 2010 1 commit
- LocalEnergyMinimizer works with constraints. Also added Context::applyConstraints(). · 56f05a6c
  Peter Eastman authored Jul 13, 2010
  
  56f05a6c