Commits · 18f1cd3ed38c6c0059d3cbe3d4c92891811ceb8e · tsoc / openmm

12 Oct, 2013 1 commit
- Do not rebuild the neighbor list every time step · 18f1cd3e
  peastman authored Oct 11, 2013
  
  18f1cd3e
11 Oct, 2013 4 commits
- Direct space nonbonded is multithreaded · b278bb6d
  peastman authored Oct 11, 2013
  
  b278bb6d
- Use optimized PME implementation when available · 3c435fb8
  peastman authored Oct 11, 2013
  
  3c435fb8
- PME works correctly in CPU platform · e22b8f53
  peastman authored Oct 11, 2013
  
  e22b8f53
- Continuing to optimize CPU nonbonded routines · 6b10b909
  peastman authored Oct 11, 2013
  
  6b10b909
10 Oct, 2013 4 commits
- Began creating optimized implementation of direct space nonbonded calculation · 9bc194b9
  peastman authored Oct 10, 2013
  
  9bc194b9
- Separated hardware query functions into a separate file. CPU platform checks... · 50d4f9d0
  peastman authored Oct 10, 2013
```
Separated hardware query functions into a separate file.  CPU platform checks for the correct hardware.
```
  50d4f9d0
- Neighborlist construction is multithreaded. · f4a1847a
  peastman authored Oct 10, 2013
  
  f4a1847a
- More optimizations to neighborlist construction, including SSE intrinsics · 3b3fd578
  peastman authored Oct 09, 2013
  
  3b3fd578
09 Oct, 2013 2 commits
- Optimizations to neighbor list construction · d4d9ce1f
  peastman authored Oct 09, 2013
  
  d4d9ce1f
- Early beginnings of creating an optimized CPU platform · d4a343e2
  peastman authored Oct 09, 2013
  
  d4a343e2
08 Oct, 2013 1 commit
- Lots of code cleanup related to constraints in the reference platform · e68df534
  peastman authored Oct 08, 2013
  
  e68df534
07 Oct, 2013 1 commit
- Created reference implementation of SETTLE · bb8c2c6f
  peastman authored Oct 07, 2013
  
  bb8c2c6f
01 Oct, 2013 2 commits
- Fixed bug in previous commit · 622cae17
  peastman authored Oct 01, 2013
  
  622cae17
- Ignore constraints that connect two massless particles (feature request 1915) · 803faa81
  peastman authored Oct 01, 2013
  
  803faa81
18 Sep, 2013 1 commit
- Reference implementation of CustomIntegrator did not initialize the random number seed correctly · 55ec5c4c
  peastman authored Sep 18, 2013
  
  55ec5c4c
09 Sep, 2013 1 commit
- Minor code cleanup · 1330af5c
  peastman authored Sep 09, 2013
  
  1330af5c
03 Sep, 2013 1 commit
- Fixed compilation error when total system mass is 0 · d0f8db59
  peastman authored Sep 03, 2013
  
  d0f8db59
27 Aug, 2013 1 commit
- GBSAOBCForce adds an offset to the energy to reduce the discontinuity at the cutoff · b245e772
  peastman authored Aug 26, 2013
  
  b245e772
23 Aug, 2013 3 commits
- tab to space · eed3efbf
  Robert McGibbon authored Aug 22, 2013
  
  eed3efbf
- bugfixes to previous commit · 27b802cf
  Robert McGibbon authored Aug 22, 2013
  
  27b802cf
- initial commit on this idea · 576eb902
  Robert McGibbon authored Aug 22, 2013
  
  576eb902
16 Aug, 2013 1 commit
- Fixed numeric problems using PME with Drude particles · 26c51a0c
  peastman authored Aug 16, 2013
  
  26c51a0c
15 Aug, 2013 2 commits
- Avoid nans when using PME with Drude particles · f4f5b568
  peastman authored Aug 15, 2013
  
  f4f5b568
- Fixed bug under certain compilers · 56323ff2
  peastman authored Aug 15, 2013
  
  56323ff2
14 Aug, 2013 2 commits
- Simplified reference platform code for processing nonbonded exclusions · 4b129949
  peastman authored Aug 14, 2013
  
  4b129949
- Fixed compilation errors on Windows · 922bda97
  Peter Eastman authored Aug 14, 2013
  
  922bda97
13 Aug, 2013 2 commits
- Implemented long range correction for interaction groups · a11a0a56
  peastman authored Aug 13, 2013
  
  a11a0a56
- Bug fixes to interaction groups · b2af59a8
  peastman authored Aug 13, 2013
  
  b2af59a8
08 Aug, 2013 2 commits
- Finished OpenCL implementation of interaction groups · 4ea10969
  peastman authored Aug 08, 2013
  
  4ea10969
- Began creating OpenCL implementation of CustomNonbondedForce interaction groups · 54c0ca3f
  peastman authored Aug 08, 2013
  
  54c0ca3f
07 Aug, 2013 2 commits
- Bug fixes and an optimization to CustomNonbondedForce with interaction groups · aba74fd8
  peastman authored Aug 07, 2013
  
  aba74fd8
- Created CUDA implementation of restricting CustomNonbondedForce to selected interaction groups · 09611266
  peastman authored Aug 07, 2013
  
  09611266
05 Aug, 2013 1 commit
- Created API and reference implementation of restricting CustomNonbondedForce... · 9840ca70
  peastman authored Aug 05, 2013
```
Created API and reference implementation of restricting CustomNonbondedForce to selected interaction groups
```
  9840ca70
02 Aug, 2013 1 commit
- Fixed compilation errors on compilers that do not enable SSE by default · c04bc137
  peastman authored Aug 02, 2013
  
  c04bc137
01 Aug, 2013 1 commit

Converted the routine for identifying molecules from a recursion to a loop. ... · b2d5520d

peastman authored Aug 01, 2013

Converted the routine for identifying molecules from a recursion to a loop.  This avoids stack overflows with very long linear molecules.

b2d5520d

30 Jul, 2013 3 commits
- Can set OPENMM_CACHE_DIR to specify where PTX files should be cached · bf34e947
  peastman authored Jul 30, 2013
  
  bf34e947
- Eliminated some #defines to improve the efficiency of PTX caching · 50eb44c5
  peastman authored Jul 30, 2013
  
  50eb44c5
- Cache filename specifies whether it was compiled in 32 or 64 bit mode · 00f51540
  peastman authored Jul 29, 2013
  
  00f51540
29 Jul, 2013 1 commit
- Cache the PTX files for compiled kernels · d7aebd3a
  peastman authored Jul 29, 2013
  
  d7aebd3a