Commits · 192b5c6bbdd9b57ac2197223da1971d0cd358840 · tsoc / openmm

09 Aug, 2011 1 commit
- Fixed bugs that caused constraints to fail when some were implemented with... · 192b5c6b
  Peter Eastman authored Aug 09, 2011
```
Fixed bugs that caused constraints to fail when some were implemented with CCMA and some with a different method
```
  192b5c6b
22 Jul, 2011 1 commit
- addition of OPENMMCUDA_EXPORT for Windows compile · 97c767f8
  Mark Friedrichs authored Jul 22, 2011
  
  97c767f8
15 Jul, 2011 1 commit
- Fixed bug in identifying shake clusters · c14b0b8e
  Peter Eastman authored Jul 15, 2011
  
  c14b0b8e
17 Jun, 2011 2 commits
- Update to files corrupted in r2814 · 9c4717f1
  Mark Friedrichs authored Jun 17, 2011
  
  9c4717f1
- Mods for GB/VI switching of Born radii · a2674e83
  Mark Friedrichs authored Jun 17, 2011
  
  a2674e83
28 Mar, 2011 1 commit
- Thread block sizes were initialized incorrectly · 0dd63d02
  Peter Eastman authored Mar 28, 2011
  
  0dd63d02
31 Jan, 2011 1 commit

Simplified constraint code. In the process, this fixed a bug that caused... · b9b7b40d

Peter Eastman authored Jan 31, 2011

Simplified constraint code.  In the process, this fixed a bug that caused bubbles to appear in water when running on Fermi GPUs.

b9b7b40d

11 Oct, 2010 1 commit
- Custom functions are now represented by natural splines · 4e1e1b11
  Peter Eastman authored Oct 11, 2010
  
  4e1e1b11
01 Oct, 2010 1 commit
- Revised molecule identification by Cuda platform to allow plugins to specify molecule structure · 640d8f0a
  Peter Eastman authored Oct 01, 2010
  
  640d8f0a
01 Sep, 2010 1 commit
- Cuda platform was updating velocities incorrectly on the first time step · 9f4bd981
  Peter Eastman authored Sep 01, 2010
  
  9f4bd981
20 Jul, 2010 1 commit
- Created CUDA implementation of CMAPTorsionForce · 2a313e48
  Peter Eastman authored Jul 20, 2010
  
  2a313e48
10 Jun, 2010 1 commit
- Major optimizations to PME performance · 98c30a3f
  Peter Eastman authored Jun 10, 2010
  
  98c30a3f
02 Jun, 2010 1 commit
- Optimization to nonbonded forces: replaced divides by multiplies when applying... · 6b25abb3
  Peter Eastman authored Jun 02, 2010
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Optimization to nonbonded forces: replaced divides by multiplies when applying periodic boundary conditions
```
  6b25abb3
21 May, 2010 3 commits
- Prevent custom forces from trying to use more shared memory than is available · 117436ed
  Peter Eastman authored May 21, 2010
  
  117436ed
- Fix to inadvertent checkin · 4130dac8
  Mark Friedrichs authored May 21, 2010
  
  4130dac8
- Update · 62cf5c93
  Mark Friedrichs authored May 21, 2010
  
  62cf5c93
22 Apr, 2010 1 commit
- Converted Cuda platform to use improved Langevin integrator · 8725cede
  Peter Eastman authored Apr 22, 2010
  
  8725cede
16 Apr, 2010 1 commit
- min(), max(), and abs() can appear in expressions · a5e272e2
  Peter Eastman authored Apr 16, 2010
  
  a5e272e2
10 Apr, 2010 1 commit
- Optimizations to the CUDA implementation of CCMA · 6768d049
  Peter Eastman authored Apr 10, 2010
  
  6768d049
09 Apr, 2010 1 commit
- Restructured CCMA code to work on Fermi boards · 1d0193eb
  Peter Eastman authored Apr 09, 2010
  
  1d0193eb
25 Mar, 2010 1 commit
- Reduced number of force buffers for GBSA · 08f52358
  Peter Eastman authored Mar 25, 2010
  
  08f52358
24 Mar, 2010 1 commit
- Comment back in ccma loop · 6c47fdcc
  Mark Friedrichs authored Mar 24, 2010
  
  6c47fdcc
19 Mar, 2010 1 commit
- Update thread counts for Fermi-board · a409f0e8
  Mark Friedrichs authored Mar 19, 2010
  
  a409f0e8
05 Feb, 2010 1 commit
- Bug fix in CustomAngleForce · 96db6b14
  Peter Eastman authored Feb 05, 2010
  
  96db6b14
02 Feb, 2010 1 commit
- Created CUDA implementation of CustomTorsionForce · 35c67140
  Peter Eastman authored Feb 02, 2010
  
  35c67140
29 Jan, 2010 1 commit
- Created CUDA version of CustomAngleForce · 99aad671
  Peter Eastman authored Jan 29, 2010
  
  99aad671
13 Jan, 2010 2 commits
- Another attempt at getting device selection to work correctly on all platforms · 7c35e413
  Peter Eastman authored Jan 13, 2010
  
  7c35e413
- cudaThreadExit() was not being called, which caused failures on some platforms · a163706b
  Peter Eastman authored Jan 13, 2010
  
  a163706b
06 Jan, 2010 1 commit
- Fixed compilation warnings under Windows · a39126ab
  Peter Eastman authored Jan 06, 2010
  
  a39126ab
05 Jan, 2010 1 commit
- erf() and erfc() can appear in expressions · 5c24a611
  Peter Eastman authored Jan 05, 2010
  
  5c24a611
11 Dec, 2009 1 commit

Use a consistent (and more accurate) value for electric constant everywhere. ... · 042ab1aa

Peter Eastman authored Dec 11, 2009

Use a consistent (and more accurate) value for electric constant everywhere.  Also cleaned up handling of constants and units in various places.

042ab1aa

09 Dec, 2009 1 commit
- Increased the allowed size of custom expressions. Also fixed one failing test case. · bed943bd
  Peter Eastman authored Dec 09, 2009
  
  bed943bd
19 Nov, 2009 1 commit
- Implemented step function in custom expressions · 2f81944d
  Peter Eastman authored Nov 19, 2009
  
  2f81944d
18 Nov, 2009 3 commits
- Mods to get Free energy plugin libs to compile on Windows; still problem w/... · 98c26853
  Mark Friedrichs authored Nov 18, 2009
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Mods to get Free energy plugin libs to compile on Windows; still problem w/ kCalculateLocalSoftcoreForces.cu
and hence OpenMMFreeEnergyCuda lib
```
  98c26853
- Fixed some Valgrind warnings · a170606b
  Peter Eastman authored Nov 18, 2009
  
  a170606b
- Mods to get rng to compile on Windows · 35daf780
  Mark Friedrichs authored Nov 18, 2009
  
  35daf780
17 Nov, 2009 2 commits
- Created CUDA implementation of CustomExternalForce · 77d3b647
  Peter Eastman authored Nov 17, 2009
  
  77d3b647
- Redesigned CustomNonbondedForce to eliminate combining rules and allow the... · 70015b75
  Peter Eastman authored Nov 17, 2009
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Redesigned CustomNonbondedForce to eliminate combining rules and allow the expression to directly use parameters for individual particles.
```
  70015b75
12 Nov, 2009 2 commits
- Created CUDA implementation of CustomBondForce · bcbd7dc1
  Peter Eastman authored Nov 12, 2009
  
  bcbd7dc1
- Removed reference to srand()/rand() due to thread-safety concerns; · c3c6724a
  Mark Friedrichs authored Nov 12, 2009
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replaced w/ the "KISS" (Keep It Simple Stupid) random number generator implemented in rng.h & rng.cpp
```
  c3c6724a