Commits · 29654b8000371484c3311cfb6d8bf719de3b65c1 · tsoc / openmm

"vscode:/vscode.git/clone" did not exist on "9ca13a1c5a846a0a2d54d64647117cbf4c85e6f1"

05 Aug, 2012 1 commit
- Added unit tests for Amoeba GeneralizedKirkwood and WcaDispersion forces on Cuda platform · 29654b80
  Mark Friedrichs authored Aug 05, 2012
  
  29654b80
02 Aug, 2012 1 commit
- Continuing to convert AmoebaMultipoleForce · e5b7f0b3
  Peter Eastman authored Aug 02, 2012
  
  e5b7f0b3
31 Jul, 2012 1 commit

Added tests for calculating system multipole moments and multipole potential on a grid · 155fe172

Mark Friedrichs authored Jul 31, 2012

Refactored code for calculating system multipole moments and multipole potential on a grid
to separate files (removed from kCalculateAmoebaCudaRotateFrame.cu and kCalculateAmoebaCudaElectrostatic.cu)

155fe172

28 Jul, 2012 1 commit
- Continuing to convert AmoebaMultipoleForce · 776f6f22
  Peter Eastman authored Jul 28, 2012
  
  776f6f22
27 Jul, 2012 2 commits
- 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
- Added Cuda platform unit test for AmoebaMultipoleForce · 13c28cf0
  Mark Friedrichs authored Jul 27, 2012
  
  13c28cf0
23 Jul, 2012 2 commits
- Removed calls to OBC GBSA for AMOEBA GK calculations; exception is now thrown... · 084ae3c6
  Mark Friedrichs authored Jul 23, 2012
```
Removed calls to OBC GBSA for AMOEBA GK calculations; exception is now thrown if Grycuk algorithm is not specifed for calculating Born radii 
```
  084ae3c6
- Added documentation associated w/ mapping torques · 3e4ffaff
  Mark Friedrichs authored Jul 23, 2012
  
  3e4ffaff
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 Jul, 2012 1 commit
- Continuing converting AMOEBA to the new CUDA platform: starting on AmoebaMultipoleForce · d0426ba9
  Peter Eastman authored Jul 20, 2012
  
  d0426ba9
12 Jul, 2012 1 commit
- Continuing converting AMOEBA to the new CUDA platform: AmoebaVdwForce · a99a2d0e
  Peter Eastman authored Jul 12, 2012
  
  a99a2d0e
11 Jul, 2012 1 commit

Continuing converting AMOEBA to the new CUDA platform:... · edbe6a87

Peter Eastman authored Jul 11, 2012

Continuing converting AMOEBA to the new CUDA platform: AmoebaOutOfPlaneBendForce, AmoebaStretchBendForce, AmoebaTorsionTorsionForce

edbe6a87

10 Jul, 2012 1 commit

Began converting AMOEBA to the new CUDA platform: AmoebaHarmonicBondForce,... · f5980599

Peter Eastman authored Jul 10, 2012

Began converting AMOEBA to the new CUDA platform: AmoebaHarmonicBondForce, AmoebaHarmonicAngleForce, AmoebaHarmonicInPlaneAngleForce, AmoebaPiTorsionForce

f5980599

28 Jun, 2012 2 commits
- Default to not building RPMD-OpenCL if OpenCL could not be found · a42431fd
  Peter Eastman authored Jun 28, 2012
  
  a42431fd
- Fixed more destructor order errors · bcf95386
  Peter Eastman authored Jun 28, 2012
  
  bcf95386
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 2 commits
- Turn off logging · 03cc3523
  Mark Friedrichs authored Jun 15, 2012
  
  03cc3523
- 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
26 Apr, 2012 1 commit
- round() not recognized on Windows · ff7931dc
  Mark Friedrichs authored Apr 26, 2012
  
  ff7931dc
23 Apr, 2012 1 commit
- Added tapering function to AMOEBA vdw function; fixed issue w/ zeroing of vdw forces. · 4e480ff6
  Mark Friedrichs authored Apr 23, 2012
  
  4e480ff6
15 Apr, 2012 1 commit
- Bug fix for cases where box is not cubic · d407854c
  Mark Friedrichs authored Apr 15, 2012
  
  d407854c
11 Apr, 2012 2 commits
- Changed linking instructions to avoid a crash on Linux · 99b0f3bb
  Peter Eastman authored Apr 11, 2012
  
  99b0f3bb
- Minor optimization · f5ccdb60
  Mark Friedrichs authored Apr 11, 2012
  
  f5ccdb60
05 Apr, 2012 1 commit
- successive over-relaxation factor changed from 0.70 to 0.55 (latest TINKER valueO · cda5830c
  Mark Friedrichs authored Apr 05, 2012
```
fixed problem w/ storage of PME induced dipoles
```
  cda5830c
02 Apr, 2012 1 commit
- Force grid(0,0,0) element to 0 · 084b5c97
  Mark Friedrichs authored Apr 02, 2012
  
  084b5c97
30 Mar, 2012 1 commit
- Sign flipped on energy term · c8764170
  Mark Friedrichs authored Mar 30, 2012
  
  c8764170
26 Mar, 2012 1 commit
- An attempt at making references between plugins get resolved correctly on OS X · ca9cf05f
  Peter Eastman authored Mar 26, 2012
  
  ca9cf05f
21 Mar, 2012 1 commit
- Added option to RPMDIntegrator.getState() to specify force groups · 90007de2
  Peter Eastman authored Mar 21, 2012
  
  90007de2
14 Mar, 2012 1 commit
- Added missing return values · e62a6de6
  Peter Eastman authored Mar 14, 2012
  
  e62a6de6
06 Mar, 2012 1 commit
- Always update data structs used by local forces · 980280cb
  Mark Friedrichs authored Mar 06, 2012
  
  980280cb
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
15 Feb, 2012 1 commit
- Bug fix · d6a744dd
  Peter Eastman authored Feb 15, 2012
  
  d6a744dd
14 Feb, 2012 1 commit
- Created architecture for multiple time step integrators and completed reference implementation · 8ecf9e35
  Peter Eastman authored Feb 14, 2012
  
  8ecf9e35
07 Feb, 2012 1 commit
- Removed debug code · de404267
  Mark Friedrichs authored Feb 07, 2012
  
  de404267
31 Jan, 2012 2 commits
- Fixed bug when RPMDIntegrator uses more than 32 beads · 6299521b
  Peter Eastman authored Jan 31, 2012
  
  6299521b
- Added index bounds checking to lots of methods · a566a074
  Peter Eastman authored Jan 31, 2012
  
  a566a074
27 Jan, 2012 1 commit
- Renamed math functions in Cuda kernels to single-precision equivalent [cos() -> cosf()] · 470c9b7f
  Mark Friedrichs authored Jan 27, 2012
  
  470c9b7f
26 Jan, 2012 1 commit
- Tony's changes to error handling in the CUDA platform so it throws exceptions... · 55081e21
  Peter Eastman authored Jan 26, 2012
```
Tony's changes to error handling in the CUDA platform so it throws exceptions instead of calling exit()
```
  55081e21
06 Jan, 2012 1 commit
- Replaced exit() with exceptions · 36f6f9e6
  Mark Friedrichs authored Jan 06, 2012
  
  36f6f9e6