Commits · f2e0735fa1e94efbf7e9d81194a7f00328a3ac75 · tsoc / openmm

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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
28 Aug, 2012 1 commit
- Fixed compilation error on Windows · e6741413
  Peter Eastman authored Aug 28, 2012
  
  e6741413
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

27 Jul, 2012 1 commit
- Quadrupole tensors are now validated as being traceless and symmetric · b186314c
  Mark Friedrichs authored Jul 27, 2012
```
Added tests for system of 2 ions and 2 water molecules;
Removed TestCudaAmoebaPME.cpp
```
  b186314c
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 May, 2012 1 commit
- Created templatized interface for Kernel, which made a lot of code that invokes kernels cleaner. · b4044e73
  Peter Eastman authored May 14, 2012
  
  b4044e73
14 Mar, 2012 1 commit
- Added missing return values · e62a6de6
  Peter Eastman authored Mar 14, 2012
  
  e62a6de6
22 Feb, 2012 1 commit
- Set default tolerance for mutual induced dipoles to 1.0e-2 -- the value recommended by Jay · 91eeb088
  Mark Friedrichs authored Feb 22, 2012
  
  91eeb088
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
16 Nov, 2011 2 commits
- Fix for initialization · 1a21cf08
  Mark Friedrichs authored Nov 16, 2011
  
  1a21cf08
- Added missing initializations · bdf9d9d1
  Mark Friedrichs authored Nov 16, 2011
  
  bdf9d9d1
05 Nov, 2011 1 commit
- Removed unused accessors; set missing initializations in AmoebaVdwForce · 0a55d72f
  Mark Friedrichs authored Nov 05, 2011
  
  0a55d72f
06 Oct, 2011 1 commit
- Added a missing #include that caused compilation to fail · b475e127
  Peter Eastman authored Oct 06, 2011
  
  b475e127
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 2 commits
- Added missing getBondedParticles() method · 8b3c38f9
  Mark Friedrichs authored Sep 20, 2011
  
  8b3c38f9
- 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 2 commits
- Fix for particles w/o multipole axis (e.g. ions) · 29c09776
  Mark Friedrichs authored Mar 25, 2011
```
-This line, and th -se below, will be ignored--

M    AmoebaMultipoleForceImpl.cpp
```
  29c09776
- Fix for particles w/o multipole axis (e.g. ions) · b4fd8519
  Mark Friedrichs authored Mar 25, 2011
  
  b4fd8519
22 Feb, 2011 3 commits
- Fix for gcc 4.4 -- removed sprintf() · ccbdeddc
  Mark Friedrichs authored Feb 22, 2011
  
  ccbdeddc
- Added const to signature for input vectors · 8b2fd81f
  Mark Friedrichs authored Feb 22, 2011
  
  8b2fd81f
- 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 2 commits
- 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
- Fixed bug in direct PME · 4d763c4d
  Mark Friedrichs authored Jan 05, 2011
```
Added diagnostics for handling reorder of atoms
```
  4d763c4d
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