Commits · 6ddabda84103f5b4087779dcb1ed866642043fe7 · tsoc / openmm

09 Jul, 2013 2 commits
- Created optimized version of AmoebaMultipoleForce kernels when all quadrupoles are 0 · 6ddabda8
  peastman authored Jul 09, 2013
  
  6ddabda8
- AmoebaMultipoleForce did not report particle groups, which could potentially... · e4beb290
  peastman authored Jul 09, 2013
```
AmoebaMultipoleForce did not report particle groups, which could potentially lead to incorrect reordering
```
  e4beb290
06 May, 2013 1 commit
- When querying multipole moments, avoid recalculating the multipoles if they are already valid · c2d05069
  Peter Eastman authored May 06, 2013
  
  c2d05069
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
- Merged 5.1Optimizations branch back to trunk · 93c467b2
  Peter Eastman authored Mar 22, 2013
  
  93c467b2
17 Mar, 2013 1 commit

Fixed units for AMOEBA dipole and quadrupole moment (now returns Debye and... · 4386b1a8

Lee-Ping Wang authored Mar 17, 2013

Fixed units for AMOEBA dipole and quadrupole moment (now returns Debye and Debye * Angstrom, not Debye/10 and Debye*Angstrom/100.)  Rationale is that Debye/10 is not a common physical unit.  Note that CUDA platform still gets quadrupole to be incorrect.

4386b1a8

21 Jan, 2013 1 commit
- Changes to AMOEBA to better match Tinker · 3cabfb9c
  Peter Eastman authored Jan 21, 2013
  
  3cabfb9c
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
13 Dec, 2012 1 commit
- Fixed test failures on Windows · 352e2fc7
  Peter Eastman authored Dec 13, 2012
  
  352e2fc7
12 Dec, 2012 1 commit
- Fixed compilation errors on Windows · b256555e
  Peter Eastman authored Dec 12, 2012
  
  b256555e
11 Dec, 2012 1 commit
- Split a file to work around Visual Studio's limit on the length of string literals · 59b69776
  Peter Eastman authored Dec 11, 2012
  
  59b69776
29 Nov, 2012 3 commits
- Reverted previous incorrect checkin · 3835b2c9
  Peter Eastman authored Nov 29, 2012
  
  3835b2c9
- Fixed bugs in CUDA implementation of AmoebaWcaDispersionForce · fb770948
  Peter Eastman authored Nov 29, 2012
  
  fb770948
- Fixed bugs in CUDA implementation of AmoebaWcaDispersionForce · 21d2b6b9
  Peter Eastman authored Nov 29, 2012
  
  21d2b6b9
22 Nov, 2012 1 commit
- Avoid errors in updateParametersInContext() when a force contains no bonds. · 6a14b5b1
  Peter Eastman authored Nov 22, 2012
  
  6a14b5b1
21 Nov, 2012 1 commit
- Added updateParametersInContext() methods to most AMOEBA forces. · f2e0735f
  Peter Eastman authored Nov 21, 2012
  
  f2e0735f
20 Nov, 2012 1 commit
- Fixed a bug caused by a missing Define. · 7643aff5
  Lee-Ping Wang authored Nov 20, 2012
  
  7643aff5
16 Nov, 2012 1 commit
- Restrict the number of threads in GK kernels based on available shared memory · b8cba79f
  Peter Eastman authored Nov 16, 2012
  
  b8cba79f
22 Oct, 2012 1 commit
- Bug fixes · c9d720bb
  Peter Eastman authored Oct 22, 2012
  
  c9d720bb
20 Oct, 2012 1 commit
- Limit thread block size to avoid exceeding available shared memory · 6d82a920
  Peter Eastman authored Oct 20, 2012
  
  6d82a920
02 Oct, 2012 1 commit
- Began implementing new mixed precision model that does integration in double... · 9ad85ebd
  Peter Eastman authored Oct 02, 2012
```
Began implementing new mixed precision model that does integration in double precision and force evaluation in single precision
```
  9ad85ebd
28 Sep, 2012 2 commits
- 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
- Renamed cuda2 platform to cuda · 58b094ce
  Peter Eastman authored Sep 28, 2012
  
  58b094ce
27 Sep, 2012 1 commit
- Major cleanup of the AMOEBA API · 1db349e5
  Peter Eastman authored Sep 27, 2012
  
  1db349e5
22 Sep, 2012 1 commit
- Fixed bugs in AMOEBA GK · 3c130a24
  Peter Eastman authored Sep 22, 2012
  
  3c130a24
20 Sep, 2012 2 commits
- Implemented surface area term for GK · 04fe2449
  Peter Eastman authored Sep 20, 2012
  
  04fe2449
- Fixed bugs in GK force · f267c51a
  Peter Eastman authored Sep 20, 2012
  
  f267c51a
19 Sep, 2012 1 commit
- Continuing to convert AmoebaGeneralizedKirkwoodForce to new CUDA platform · c2461875
  Peter Eastman authored Sep 19, 2012
  
  c2461875
17 Sep, 2012 2 commits
- Bug fixes to AmoebaGeneralizedKirkwoodForce · 6c0082a5
  Peter Eastman authored Sep 17, 2012
  
  6c0082a5
- Bug fixes to AmoebaGeneralizedKirkwoodForce · ec8b0037
  Peter Eastman authored Sep 17, 2012
  
  ec8b0037
14 Sep, 2012 1 commit
- Continuing to convert AmoebaGeneralizedKirkwoodForce to new CUDA platform · b587b396
  Peter Eastman authored Sep 14, 2012
  
  b587b396
13 Sep, 2012 1 commit
- Began converting AmoebaGeneralizedKirkwoodForce to new CUDA platform · 222378c6
  Peter Eastman authored Sep 13, 2012
  
  222378c6
06 Sep, 2012 1 commit
- Fixed bugs in AmoebaWcaDispersionForce · 01235988
  Peter Eastman authored Sep 06, 2012
  
  01235988
05 Sep, 2012 1 commit
- Converted WcaDispersionForce to new CUDA platform (not yet fully debugged) · 505c2afe
  Peter Eastman authored Sep 05, 2012
  
  505c2afe
04 Sep, 2012 1 commit
- Optimizations to PME electrostatics kernel · 86573494
  Peter Eastman authored Sep 04, 2012
  
  86573494
30 Aug, 2012 1 commit
- Fixed a race condition · 622e066c
  Peter Eastman authored Aug 30, 2012
  
  622e066c
29 Aug, 2012 1 commit

Continuing to convert AmoebaMultipoleForce: implemented routines to get system... · 5c071a07

Peter Eastman authored Aug 29, 2012

Continuing to convert AmoebaMultipoleForce: implemented routines to get system multipole moments and potential at grid points.  Some bug fixes.

5c071a07

27 Aug, 2012 2 commits
- Bug fix · 992c1e31
  Peter Eastman authored Aug 27, 2012
  
  992c1e31
- Continuing to implement AmoebaMultipoleForce: various bug fixes · 4cebdb5a
  Peter Eastman authored Aug 27, 2012
  
  4cebdb5a