Commits · 85eeb4907c2c2d2db7b765e073c06386f9a46584 · tsoc / openmm

30 Oct, 2012 1 commit
- Added AMOEBA PME for Reference platoform · 85eeb490
  Mark Friedrichs authored Oct 30, 2012
  
  85eeb490
14 Oct, 2012 1 commit
- Reference implementation for AmoebaGeneralizedKirkwoodForce · a3d5f834
  Mark Friedrichs authored Oct 14, 2012
  
  a3d5f834
12 Oct, 2012 1 commit
- Fixed compilation errors and warnings on Windows · 9fd73edf
  Peter Eastman authored Oct 12, 2012
  
  9fd73edf
30 Sep, 2012 1 commit
- Modified Reference platform of AmoebaVdwForce to handle PBC, cutoffs, tapering... · 7492dc48
  Mark Friedrichs authored Sep 30, 2012
```
Modified Reference platform of AmoebaVdwForce to handle PBC, cutoffs, tapering and dispersion correction
```
  7492dc48
28 Sep, 2012 1 commit
- Removed the word "harmonic" from lots of places it didn't belong, including class and method names · c6ebf6e2
  Peter Eastman authored Sep 28, 2012
  
  c6ebf6e2
27 Sep, 2012 1 commit
- Major cleanup of the AMOEBA API · 1db349e5
  Peter Eastman authored Sep 27, 2012
  
  1db349e5
12 Aug, 2012 1 commit

Lee-Ping's vdw dispersion correction · 5209c1cd

Mark Friedrichs authored Aug 12, 2012

added tests to TestCudaAmoebaVdwForce for dispersion correction using box of 216 water molecules
AmoebaVdwForce and AmoebaMultipoleForce now throw execptions if cutoff > 0.5*(box size)

5209c1cd

20 Jun, 2012 1 commit

Added AmoebaMultipoleForce::getSystemMultipoleMoments() to get system... · 8eb6850d

Mark Friedrichs authored Jun 20, 2012

Added AmoebaMultipoleForce::getSystemMultipoleMoments() to get system multipole moments; based on TINKER subroutine moments()

8eb6850d

15 Jun, 2012 1 commit
- Added code to calculate electrostatic potential given vector of grid points · e79b262b
  Mark Friedrichs authored Jun 15, 2012
  
  e79b262b
18 Nov, 2011 1 commit
- Mods for clean Windows compile · e0dfd821
  Mark Friedrichs authored Nov 18, 2011
  
  e0dfd821
30 Sep, 2011 1 commit
- Replaced calculation of Born radii using OBC algorithm w/ Grycuk algorithm · 25058a77
  Mark Friedrichs authored Sep 30, 2011
```
TorsionTorsion grids reordered, if needed, so that first angle is the 'slow' index
Fixes for MonteCarloBarostat 
```
  25058a77
27 Sep, 2011 1 commit
- Fixed errors in plugin initializers · c9d448c6
  Peter Eastman authored Sep 27, 2011
  
  c9d448c6
27 Jul, 2011 1 commit
- Added code Amoeba Reference platform to handle polarization type = direct · 82d0ec38
  Mark Friedrichs authored Jul 27, 2011
  
  82d0ec38
26 Jul, 2011 1 commit
- Fix for logic involving particles w/ NoAxisType · 4d6895b0
  Mark Friedrichs authored Jul 26, 2011
  
  4d6895b0
20 Jul, 2011 1 commit
- Changed double array to RealOpenMM array · df6e8e3b
  Mark Friedrichs authored Jul 20, 2011
  
  df6e8e3b
14 Jul, 2011 1 commit
- Minor mod for torsion-torsion · 98771719
  Mark Friedrichs authored Jul 14, 2011
  
  98771719
26 Mar, 2011 1 commit
- Added missing registerPlatforms() functions to plugins · c2fd9512
  Peter Eastman authored Mar 26, 2011
  
  c2fd9512
17 Mar, 2011 1 commit
- Further cleanup to reference platform - mostly deleting lots of unnecessary "default return" values · 8086b201
  Peter Eastman authored Mar 17, 2011
  
  8086b201
11 Mar, 2011 1 commit
- Fixed compilation errors on Windows · ee78f1e7
  Peter Eastman authored Mar 11, 2011
  
  ee78f1e7
28 Feb, 2011 3 commits
- Removed references to FILE for gcc 4.4.x · 5a02c538
  Mark Friedrichs authored Feb 28, 2011
  
  5a02c538
- Removed fprintf references · b9615e47
  Mark Friedrichs authored Feb 28, 2011
  
  b9615e47
- Remove reference to stderr · a4d0fec5
  Mark Friedrichs authored Feb 28, 2011
  
  a4d0fec5
26 Feb, 2011 1 commit
- Python API wrappers are now part of OpenMM · 65b9d0b6
  Peter Eastman authored Feb 26, 2011
  
  65b9d0b6
26 Jan, 2011 2 commits
- Signs on torque for ZBisect inverted · e772c611
  Mark Friedrichs authored Jan 26, 2011
  
  e772c611
- Sign reversed on WcaDispersionForce forces; removed logging from MultipoleForce · 80a1d9e0
  Mark Friedrichs authored Jan 26, 2011
  
  80a1d9e0
25 Jan, 2011 1 commit
- Sign on torques was reversed for z-then-x · a82b4e4a
  Mark Friedrichs authored Jan 25, 2011
  
  a82b4e4a
20 Jan, 2011 1 commit
- Mods to output of forces · 0d1d98ce
  Mark Friedrichs authored Jan 20, 2011
  
  0d1d98ce
07 Jan, 2011 1 commit
- Renamed OpenMMAmoeba,h to AmoebaOpenMM for consistency w/ other plugin · b90e80ff
  Mark Friedrichs authored Jan 07, 2011
  
  b90e80ff
05 Jan, 2011 1 commit
- Moved AMOEBA include files to plugins/amoeba/openmmapi/include/openmm to be... · 4c87fcab
  Mark Friedrichs authored Jan 05, 2011
```
Moved AMOEBA include files to plugins/amoeba/openmmapi/include/openmm to be consistent w/ outlay other plugins, ...
```
  4c87fcab
04 Jan, 2011 1 commit
- Updated Amoeba plugin based on refactoring of reference platform · 93900ab2
  Peter Eastman authored Jan 04, 2011
  
  93900ab2
02 Dec, 2010 1 commit
- Added torque mapping code (untested) · 72a8bb80
  Mark Friedrichs authored Dec 02, 2010
  
  72a8bb80
20 Nov, 2010 1 commit
- Adding z-bisect, 3-fold and z-only · 8b005aac
  Mark Friedrichs authored Nov 20, 2010
  
  8b005aac
18 Nov, 2010 1 commit
- Added checkChiral for chiral systems (Reference/Cuda) · 09fb3811
  Mark Friedrichs authored Nov 18, 2010
```
Added support for missing axis types (Cuda only)
Removed rotationMatrix
```
  09fb3811
10 Nov, 2010 1 commit
- Reference code for Urey-Bradley · d1b954c7
  Mark Friedrichs authored Nov 10, 2010
  
  d1b954c7
26 Oct, 2010 1 commit
- Mods for wrapper code; added yAxis parameter to multipole force-field · 0cae89d3
  Mark Friedrichs authored Oct 26, 2010
  
  0cae89d3
18 Oct, 2010 1 commit
- Code to map torques onto forces · a33839b0
  Mark Friedrichs authored Oct 18, 2010
  
  a33839b0
30 Sep, 2010 3 commits
- Edited electrostatic calculation in AmoebaReferenceMultipoleForce · 2136b00f
  Mark Friedrichs authored Sep 30, 2010
  
  2136b00f
- Cleaned up for Windows compile · c6b1fa83
  Mark Friedrichs authored Sep 30, 2010
  
  c6b1fa83
- Initial AmoebaReferenceMultipoleForce · e20cc4f2
  Mark Friedrichs authored Sep 30, 2010
  
  e20cc4f2
29 Sep, 2010 1 commit
- Cleanup for Windows compile · f224fe20
  Mark Friedrichs authored Sep 29, 2010
  
  f224fe20