Commits · 017e60c52eb7dc3ac0bf5baba8853d18e7dbb9d2 · tsoc / openmm

22 Mar, 2011 1 commit
- Disabled compiler optimizations for integrator kernels, since they caused excessive error on Fermi · 017e60c5
  Peter Eastman authored Mar 22, 2011
  
  017e60c5
04 Feb, 2011 1 commit
- Initialize the positions and velocities of padding atoms to avoid the possibility of NaNs. · cd1223df
  Peter Eastman authored Feb 04, 2011
  
  cd1223df
01 Feb, 2011 1 commit
- Fixed bug on AMD processors · b2c28984
  Peter Eastman authored Feb 01, 2011
  
  b2c28984
17 Nov, 2010 1 commit
- Created CustomGBForce kernels optimized for CPU. Fixed bugs in CPU GBSA kernels. · 562cfb39
  Peter Eastman authored Nov 17, 2010
  
  562cfb39
30 Oct, 2010 1 commit
- Created GBSA kernels optimized for CPU · 38a60fbf
  Peter Eastman authored Oct 30, 2010
  
  38a60fbf
28 Oct, 2010 1 commit
- Fixes and optimizations to PME on CPU · 0b96aa2e
  Peter Eastman authored Oct 28, 2010
  
  0b96aa2e
11 Oct, 2010 1 commit
- Custom functions are now represented by natural splines · 4e1e1b11
  Peter Eastman authored Oct 11, 2010
  
  4e1e1b11
03 Sep, 2010 1 commit
- Simplified PME code, eliminating an unnecessary kernel. · acb46362
  Peter Eastman authored Sep 03, 2010
  
  acb46362
28 Aug, 2010 1 commit
- AndersenThermostat works correctly with constraints (see bug 1319) · d9941f47
  Peter Eastman authored Aug 28, 2010
  
  d9941f47
25 Aug, 2010 1 commit
- Allow the neighbor list arrays to grow if the initial sizes are too small · a5e4de14
  Peter Eastman authored Aug 25, 2010
  
  a5e4de14
23 Aug, 2010 1 commit
- Finished changes to reduce memory use for large systems · 839f9a81
  Peter Eastman authored Aug 23, 2010
  
  839f9a81
19 Aug, 2010 1 commit
- Continuing changes to reduce memory use for large systems · 22078b69
  Peter Eastman authored Aug 19, 2010
  
  22078b69
18 Aug, 2010 1 commit
- Beginning of changes to reduce memory use for large systems · 9a4e2b02
  Peter Eastman authored Aug 18, 2010
  
  9a4e2b02
12 Aug, 2010 1 commit

Refactored ForceImpl, lots of KernelImpl subclasses, and other related classes... · a711ce2a

Peter Eastman authored Aug 12, 2010

Refactored ForceImpl, lots of KernelImpl subclasses, and other related classes to avoid redundant calculations when requesting a State with both forces and energies

a711ce2a

29 Jul, 2010 1 commit
- Fixed error when evaluating a tabulated function exactly at its end · b1232a0f
  Peter Eastman authored Jul 29, 2010
  
  b1232a0f
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
07 Jul, 2010 1 commit
- Workaround for bug in Nvidia's handling of constant memory · 1e37d91b
  Peter Eastman authored Jul 07, 2010
  
  1e37d91b
21 Jun, 2010 2 commits
- Added missing chain rule terms to CustomGBForce · a28c8cf6
  Peter Eastman authored Jun 21, 2010
  
  a28c8cf6
- Fixed bug where MonteCarloBarostat would leave molecules seeming to be outside... · 7bf52862
  Peter Eastman authored Jun 21, 2010
```
Fixed bug where MonteCarloBarostat would leave molecules seeming to be outside the first periodic box
```
  7bf52862
18 Jun, 2010 1 commit
- Implemented long range dispersion correction · 5228a07e
  Peter Eastman authored Jun 18, 2010
  
  5228a07e
10 Jun, 2010 1 commit
- Major optimizations to PME performance · 98c30a3f
  Peter Eastman authored Jun 10, 2010
  
  98c30a3f
09 Jun, 2010 2 commits
- Fixed bug in PME when atoms were far outside the periodic box (see bug 1144) · b880b5d9
  Peter Eastman authored Jun 09, 2010
  
  b880b5d9
- Fixed bugs in CustomGBForce · ba2503b5
  Peter Eastman authored Jun 09, 2010
  
  ba2503b5
02 Jun, 2010 1 commit
- Fixed bugs related to exclusions in CustomGBForce · 1ace7814
  Peter Eastman authored Jun 02, 2010
  
  1ace7814
01 Jun, 2010 1 commit
- Allow multiple buffers to be cleared by a single kernel, improving performance on small systems. · ef8a3447
  Peter Eastman authored Jun 01, 2010
  
  ef8a3447
25 May, 2010 1 commit
- Bug fixes to CustomGBForce · bc025a7b
  Peter Eastman authored May 25, 2010
  
  bc025a7b
21 May, 2010 1 commit
- Fixed compilation error on some OpenCL implementations · 5d4ff603
  Peter Eastman authored May 21, 2010
  
  5d4ff603
17 May, 2010 1 commit
- Restructured API for periodic box size so it is now queried from State rather than Context · 87542608
  Peter Eastman authored May 17, 2010
  
  87542608
14 May, 2010 1 commit
- Fixed problems in MonteCarloBarostat and created OpenCL implementation · 70ca43ad
  Peter Eastman authored May 14, 2010
  
  70ca43ad
07 May, 2010 1 commit
- Periodic box dimensions can be changed in the middle of a simulation · bcc6216d
  Peter Eastman authored May 07, 2010
  
  bcc6216d
05 May, 2010 1 commit
- CustomGBForce allows single-particle values to depend on position · 43e6e68c
  Peter Eastman authored May 05, 2010
  
  43e6e68c
04 May, 2010 1 commit
- Fixed bug in computing chain rule terms for CustomGBForce · 1763a764
  Peter Eastman authored May 04, 2010
  
  1763a764
29 Apr, 2010 1 commit
- Eliminated more local memory bank conflicts · a0651b5b
  Peter Eastman authored Apr 29, 2010
  
  a0651b5b
28 Apr, 2010 2 commits
- Switched erfc table to use constant memory instead of texture cache · 3344bb7a
  Peter Eastman authored Apr 28, 2010
  
  3344bb7a
- Optimization to OpenCL platform: use tabulated values for erfc() · 40891bab
  Peter Eastman authored Apr 28, 2010
  
  40891bab
26 Apr, 2010 1 commit
- Optimizations to OpenCL platform · 3f2c29fb
  Peter Eastman authored Apr 26, 2010
  
  3f2c29fb
23 Apr, 2010 1 commit
- Fixed bug in Langevin integration when used with constraints · bd42d039
  Peter Eastman authored Apr 23, 2010
  
  bd42d039
22 Apr, 2010 1 commit
- Converted OpenCL platform to use improved Langevin integrator · fee019b0
  Peter Eastman authored Apr 22, 2010
  
  fee019b0
20 Apr, 2010 1 commit
- Fixed bugs in OpenCL CustomHbondForce · 14125aa9
  Peter Eastman authored Apr 20, 2010
  
  14125aa9