Commits · 82e118fbf16d2bb920718e78bef35571507c8038 · tsoc / openmm

03 Feb, 2015 1 commit
- Bug fixes to triclinic boxes for reference AmoebaMultipoleForce · 82e118fb
  Peter Eastman authored Feb 03, 2015
  
  82e118fb
22 Jan, 2015 1 commit
- Began implementing triclinic boxes for reference AmoebaMultipoleForce (not yet debugged) · 5e3a0a05
  Peter Eastman authored Jan 22, 2015
  
  5e3a0a05
08 Jan, 2015 1 commit
- AmoebaVdwForce works with triclinic boxes · 46f7b76b
  Peter Eastman authored Jan 08, 2015
  
  46f7b76b
02 Dec, 2014 1 commit
- Began implementing triclinic boxes in reference platform · e2977b91
  peastman authored Dec 02, 2014
  
  e2977b91
14 Oct, 2014 1 commit
- Removed some unnecessary library references that caused problems for conda on OS X · dd27dd07
  peastman authored Oct 14, 2014
  
  dd27dd07
10 Oct, 2014 1 commit
- Optimizations to AMOEBA · 87dd3823
  peastman authored Oct 10, 2014
  
  87dd3823
17 Sep, 2014 2 commits
- AMOEBA uses fast approximation for erfc() · 3bc2ba5b
  peastman authored Sep 17, 2014
  
  3bc2ba5b
- Update AmoebaReferenceKernels.h · b9b55b04
  Christian Schwantes authored Sep 16, 2014
```
typo fix
```
  b9b55b04
14 Sep, 2014 1 commit
- Updated code to obey BUILD_TESTING to allow for disabling of test compilation · 1e67b2ef
  James Sweet authored Sep 14, 2014
  
  1e67b2ef
18 Aug, 2014 1 commit
- Fixed bug in getInducedDipoles() · d68ecd0f
  peastman authored Aug 18, 2014
  
  d68ecd0f
12 Aug, 2014 2 commits
- Fixed an overly strict test case · 8ffe6559
  peastman authored Aug 12, 2014
  
  8ffe6559
- Avoid integer overflow when dealing with very large systems · edd91641
  peastman authored Aug 12, 2014
  
  edd91641
30 Jul, 2014 1 commit
- Fixed error when running in double precision · 75f0401f
  peastman authored Jul 30, 2014
  
  75f0401f
24 Jul, 2014 1 commit
- Very minor optimization to DIIS · b5572898
  peastman authored Jul 24, 2014
  
  b5572898
21 Jul, 2014 1 commit
- Optimization to building DIIS matrix · bbbc3160
  peastman authored Jul 21, 2014
  
  bbbc3160
18 Jul, 2014 2 commits
- Initial CUDA implementation of DIIS · a346a6db
  peastman authored Jul 18, 2014
  
  a346a6db
- Fixed compilation errors on gcc · 49c9817f
  peastman authored Jul 18, 2014
  
  49c9817f
17 Jul, 2014 1 commit
- Created reference implementation of DIIS for converging AMOEBA dipoles. Also... · 5c733e82
  peastman authored Jul 17, 2014
```
Created reference implementation of DIIS for converging AMOEBA dipoles.  Also some minor code cleanup.
```
  5c733e82
27 Jun, 2014 1 commit
- Fixed a rare memory corruption error when roundoff causes tile indices to be wrong · ece75910
  peastman authored Jun 27, 2014
  
  ece75910
08 May, 2014 1 commit
- AmoebaTorsionTorsionForce can calculate derivatives of the grid points automatically · 25e3852a
  Peter Eastman authored May 08, 2014
  
  25e3852a
11 Apr, 2014 1 commit
- Removed _d suffix from debug libraries · 1cb3190e
  peastman authored Apr 11, 2014
  
  1cb3190e
24 Jan, 2014 1 commit
- Fixed a crash caused by a change to initialization order · b2caf6cc
  peastman authored Jan 24, 2014
  
  b2caf6cc
14 Jan, 2014 1 commit
- Detect Visual Studio in a way that works correctly with NMake files · 19dd114e
  peastman authored Jan 13, 2014
  
  19dd114e
12 Dec, 2013 1 commit

Plugins work with CPU platform. This involved separating the reference... · ef830210

peastman authored Dec 12, 2013

Plugins work with CPU platform.  This involved separating the reference implementations of plugins into their own libraries.

ef830210

05 Dec, 2013 1 commit
- More fixes for problems on OS X 10.9 · 2cd817b4
  peastman authored Dec 04, 2013
  
  2cd817b4
07 Nov, 2013 1 commit
- Fixed compilation errors on OS X 10.9 · 9a26412b
  peastman authored Nov 07, 2013
  
  9a26412b
17 Oct, 2013 1 commit
- Added AmoebaMultipoleForce::getInducedDipoles() · 2ff9f475
  peastman authored Oct 17, 2013
  
  2ff9f475
17 Jul, 2013 1 commit
- Fixed compilation problems on Windows · 8d9ef563
  peastman authored Jul 16, 2013
  
  8d9ef563
09 Jul, 2013 2 commits
- Created optimized version of AmoebaMultipoleForce kernels when all quadrupoles are 0 · 6ddabda8
  peastman authored Jul 09, 2013
  
  6ddabda8
- AmoebaMultipoleForce did not report particle groups, which could potentially... · e4beb290
  peastman authored Jul 09, 2013
```
AmoebaMultipoleForce did not report particle groups, which could potentially lead to incorrect reordering
```
  e4beb290
08 Jul, 2013 1 commit

Platform specific header files get installed. This allows plugins to be built... · 300758a5

peastman authored Jul 08, 2013

Platform specific header files get installed.  This allows plugins to be built with just an OpenMM installation, not a full source tree.

300758a5

04 Jun, 2013 1 commit

Converted the array containing atom block indices for the neighbor list from... · 2ff0b0ae

peastman authored Jun 04, 2013

Converted the array containing atom block indices for the neighbor list from ushort2 to int.  This removes the hard limit of 2 million atoms.

2ff0b0ae

06 May, 2013 1 commit
- When querying multipole moments, avoid recalculating the multipoles if they are already valid · c2d05069
  Peter Eastman authored May 06, 2013
  
  c2d05069
15 Apr, 2013 1 commit
- Context constructor now uses const System&, guaranteeing that System won't be modified. · 0307a0db
  Yutong Zhao authored Apr 15, 2013
  
  0307a0db
10 Apr, 2013 1 commit
- Added volatile keyword to fix crashes on some GPUs · 83284ce6
  Peter Eastman authored Apr 10, 2013
  
  83284ce6
03 Apr, 2013 2 commits
- Copied Lee-Ping's fixes to the CUDA test over to the reference one · b8618886
  Peter Eastman authored Apr 03, 2013
  
  b8618886
- Modified TestCudaAmoebaMultipoleForce to agree with unit-correction. · 9a59374e
  Lee-Ping Wang authored Apr 03, 2013
  
  9a59374e
22 Mar, 2013 2 commits
- Replaced lots of tabs with spaces · b723e4af
  Peter Eastman authored Mar 22, 2013
  
  b723e4af
- Merged 5.1Optimizations branch back to trunk · 93c467b2
  Peter Eastman authored Mar 22, 2013
  
  93c467b2
17 Mar, 2013 1 commit

Fixed units for AMOEBA dipole and quadrupole moment (now returns Debye and... · 4386b1a8

Lee-Ping Wang authored Mar 17, 2013

Fixed units for AMOEBA dipole and quadrupole moment (now returns Debye and Debye * Angstrom, not Debye/10 and Debye*Angstrom/100.)  Rationale is that Debye/10 is not a common physical unit.  Note that CUDA platform still gets quadrupole to be incorrect.

4386b1a8