Commits · 51828eaa0dcb32afb02c0984b611f950e8ef2976 · tsoc / openmm

05 Apr, 2014 1 commit
- Typo fix (represnted -> represented) and remove the execution permission bit · f716900a
  Jason Swails authored Apr 05, 2014
```
from all .cpp and .h files.
```
  f716900a
26 Nov, 2013 1 commit
- Bug fixes to wrapper generation. Implemented wrappers for AMOEBA. · 3848adc6
  peastman authored Nov 25, 2013
  
  3848adc6
17 Oct, 2013 1 commit
- Added AmoebaMultipoleForce::getInducedDipoles() · 2ff9f475
  peastman authored Oct 17, 2013
  
  2ff9f475
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
22 Mar, 2013 1 commit
- Replaced lots of tabs with spaces · b723e4af
  Peter Eastman authored Mar 22, 2013
  
  b723e4af
12 Jan, 2013 2 commits
- Revert to revision 3571. · 0c96184b
  Lee-Ping Wang authored Jan 12, 2013
  
  0c96184b
- Modified the AmoebaMultipoleForce.getSystemMultipoleMoments method with two... · f028c07d
  Lee-Ping Wang authored Jan 12, 2013
```
Modified the AmoebaMultipoleForce.getSystemMultipoleMoments method with two extra arguments; toggle whether to evaluate energy/force and select maximum multipole order.
```
  f028c07d
21 Dec, 2012 2 commits
- Renamed a misnamed method in AmoebaMultipoleForce · 9b6e8314
  Peter Eastman authored Dec 21, 2012
  
  9b6e8314
- Improved Doxygen comments to mention updateParametersInContext(). · dcc334a9
  Peter Eastman authored Dec 21, 2012
  
  dcc334a9
14 Dec, 2012 1 commit
- Fixed compilation error on some compilers that weren't able to locate a header file. · a09f73ff
  Peter Eastman authored Dec 14, 2012
  
  a09f73ff
12 Dec, 2012 1 commit
- Fixed compilation errors on Windows · b256555e
  Peter Eastman authored Dec 12, 2012
  
  b256555e
21 Nov, 2012 1 commit
- Added updateParametersInContext() methods to most AMOEBA forces. · f2e0735f
  Peter Eastman authored Nov 21, 2012
  
  f2e0735f
30 Oct, 2012 1 commit
- Added AMOEBA PME for Reference platoform · 85eeb490
  Mark Friedrichs authored Oct 30, 2012
  
  85eeb490
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
13 Sep, 2012 1 commit
- Began converting AmoebaGeneralizedKirkwoodForce to new CUDA platform · 222378c6
  Peter Eastman authored Sep 13, 2012
  
  222378c6
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

22 Jul, 2012 1 commit

Added new tests to TestCudaAmoebaVdwForce; fixed bug in AmoebaVdw tapering;... · f0612350

Mark Friedrichs authored Jul 22, 2012

Added new tests to TestCudaAmoebaVdwForce; fixed bug in AmoebaVdw tapering; non-default AmoebaVdw rules for calculating combinded epsilon 
value changed to agree w/ TINKER

f0612350

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
14 Feb, 2012 1 commit
- Created architecture for multiple time step integrators and completed reference implementation · 8ecf9e35
  Peter Eastman authored Feb 14, 2012
  
  8ecf9e35
18 Nov, 2011 1 commit
- Mods for clean Windows compile · e0dfd821
  Mark Friedrichs authored Nov 18, 2011
  
  e0dfd821
05 Nov, 2011 1 commit
- Removed unused accessors; set missing initializations in AmoebaVdwForce · 0a55d72f
  Mark Friedrichs authored Nov 05, 2011
  
  0a55d72f
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
20 Sep, 2011 1 commit
- Added missing getBondedParticles() method · c23d3c05
  Mark Friedrichs authored Sep 20, 2011
  
  c23d3c05
08 Apr, 2011 1 commit
- Added support for polarization type='direct' option · b1dc92cc
  Mark Friedrichs authored Apr 08, 2011
```
WCA force now written directly to cuda.force4 array
```
  b1dc92cc
29 Mar, 2011 1 commit
- Cleanup · 74e2ca75
  Mark Friedrichs authored Mar 29, 2011
  
  74e2ca75
25 Mar, 2011 1 commit
- Fix for particles w/o multipole axis (e.g. ions) · b4fd8519
  Mark Friedrichs authored Mar 25, 2011
  
  b4fd8519
22 Feb, 2011 2 commits
- Fix for gcc 4.4 -- removed sprintf() · ccbdeddc
  Mark Friedrichs authored Feb 22, 2011
  
  ccbdeddc
- Added const to signature for input vectors · 675d1c10
  Mark Friedrichs authored Feb 22, 2011
  
  675d1c10
07 Jan, 2011 1 commit
- Renamed OpenMMAmoeba,h to AmoebaOpenMM for consistency w/ other plugin · b90e80ff
  Mark Friedrichs authored Jan 07, 2011
  
  b90e80ff
06 Jan, 2011 1 commit
- Set enum values -- needed for pyopenmm(?) · 8928a337
  Mark Friedrichs authored Jan 06, 2011
  
  8928a337
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
19 Nov, 2010 1 commit
- Decouple multipole & vdw cutoff · 0d78f22f
  Mark Friedrichs authored Nov 19, 2010
  
  0d78f22f
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
- Added Urey-Bradley term · 3405e1cb
  Mark Friedrichs authored Nov 10, 2010
  
  3405e1cb
26 Oct, 2010 1 commit
- Mods for wrapper code; added yAxis parameter to multipole force-field · 0cae89d3
  Mark Friedrichs authored Oct 26, 2010
  
  0cae89d3
09 Oct, 2010 1 commit
- Cutoffs/PBC for Vdw force · b8e12104
  Mark Friedrichs authored Oct 09, 2010
  
  b8e12104
29 Sep, 2010 1 commit
- More cleanup for Windows compilation · 3cae6a22
  Mark Friedrichs authored Sep 29, 2010
  
  3cae6a22
20 Sep, 2010 1 commit
- Reference TorsionTorsion and Reference/Cuda tests for TorsionTorsion · 8a57342c
  Mark Friedrichs authored Sep 20, 2010
  
  8a57342c