Commits · 9353e464189e4c5fb2c5076eeb483d9421e94f89 · tsoc / openmm

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
12 Dec, 2011 1 commit
- Modified threadsPerBlock for several kernels and added launch_bounds · 77742df8
  Mark Friedrichs authored Dec 12, 2011
  
  77742df8
01 Dec, 2011 1 commit
- Workaround for Nvidia compiler bug where compute level 1.2 processors try to... · b5009324
  Peter Eastman authored Dec 01, 2011
```
Workaround for Nvidia compiler bug where compute level 1.2 processors try to compile double precision code
```
  b5009324
23 Nov, 2011 2 commits
- Added copyright · 2b508482
  Mark Friedrichs authored Nov 23, 2011
```
Removed debugging code
```
  2b508482
- Edits to remove some VC9 warnings · 36762962
  Mark Friedrichs authored Nov 23, 2011
  
  36762962
18 Nov, 2011 1 commit
- Mods for clean Windows compile · e0dfd821
  Mark Friedrichs authored Nov 18, 2011
  
  e0dfd821
17 Nov, 2011 1 commit

Check if aewald has been set; if not, then call... · 085a43be

Mark Friedrichs authored Nov 17, 2011

Check if aewald has been set; if not, then call NonbondedForceImpl::calcPMEParameters() to set aewald and grid dimensions

085a43be

16 Nov, 2011 3 commits
- Fix for initialization · 1a21cf08
  Mark Friedrichs authored Nov 16, 2011
  
  1a21cf08
- Added missing initializations · bdf9d9d1
  Mark Friedrichs authored Nov 16, 2011
  
  bdf9d9d1
- Max number of torsion-torsion grids increased to 12 · df76e34d
  Mark Friedrichs authored Nov 16, 2011
  
  df76e34d
12 Nov, 2011 1 commit
- Fix for Amoeba test cases not compiling in debug mode · dcd9f1ce
  Mark Friedrichs authored Nov 12, 2011
  
  dcd9f1ce
10 Nov, 2011 1 commit

Removed debug code · 032e18de

Mark Friedrichs authored Nov 10, 2011

In Born radii calculation for particle i, removed factor of lambda associated w/ particle i

032e18de

08 Nov, 2011 1 commit
- Throw an exception if RPMDIntegrator is used with constraints · 8217295b
  Peter Eastman authored Nov 08, 2011
  
  8217295b
07 Nov, 2011 1 commit
- Added preprocessor option OPENMMCUDA_BUILDING_SHARED_LIBRARY for Windows compilation · 30d336f1
  Mark Friedrichs authored Nov 07, 2011
  
  30d336f1
05 Nov, 2011 2 commits
- Removed unused accessor calls · b54f589b
  Mark Friedrichs authored Nov 05, 2011
  
  b54f589b
- Removed unused accessors · e7c3e2af
  Mark Friedrichs authored Nov 05, 2011
  
  e7c3e2af