Commits · 72872e97a150320617696c62270925be3a62aa23 · tsoc / openmm

31 Mar, 2009 1 commit
- Preliminary implementation of LINCS (both reference and Cuda) · 72872e97
  Peter Eastman authored Mar 31, 2009
  
  72872e97
24 Mar, 2009 2 commits
- Keep atom coordinates in the first periodic cell to maintain precision. · 389563ef
  Peter Eastman authored Mar 24, 2009
  
  389563ef
- Deleted lots of obsolete code. · ff0a69f9
  Peter Eastman authored Mar 24, 2009
  
  ff0a69f9
10 Mar, 2009 1 commit
- Implemented finer grained neighbor list. Also various minor optimizations. · e04283fe
  Peter Eastman authored Mar 10, 2009
  
  e04283fe
06 Mar, 2009 1 commit
- Use Hilbert curve for reordering water molecules · 56d7ed02
  Peter Eastman authored Mar 06, 2009
  
  56d7ed02
28 Feb, 2009 1 commit
- Reduced memory use for random numbers. Also reduced the frequency of reordering water molecules. · aeb2f4ac
  Peter Eastman authored Feb 28, 2009
  
  aeb2f4ac
27 Feb, 2009 2 commits
- Reduced memory use for exclusions. Also deleted some obsolete files. · 8055a541
  Peter Eastman authored Feb 27, 2009
  
  8055a541
- Minor speed optimization to neighbor list building · b98859ec
  Peter Eastman authored Feb 27, 2009
  
  b98859ec
20 Feb, 2009 3 commits
- Implemented setting random seed for reference platform, as well as adding it... · eb0bba22
  Peter Eastman authored Feb 20, 2009
```
Implemented setting random seed for reference platform, as well as adding it as an option to BrownianIntegrator and AndersenThermostat.
```
  eb0bba22
- Added other files that somehow got ommitted from earlier checkin · 630bdd40
  Peter Eastman authored Feb 20, 2009
  
  630bdd40
- Added missing header file · 9b7a9f65
  Peter Eastman authored Feb 20, 2009
  
  9b7a9f65
19 Feb, 2009 4 commits
- Checking in Cuda implementation of explicit solvent · 1010df33
  Peter Eastman authored Feb 19, 2009
  
  1010df33
- Checked in explicit solvent implementation for Cuda platform (cutoffs,... · df4b64cb
  Peter Eastman authored Feb 19, 2009
```
Checked in explicit solvent implementation for Cuda platform (cutoffs, periodic boundary conditions, SETTLE)
```
  df4b64cb
- If seed <=1, then use time() to generate seed · 84dda6a7
  Mark Friedrichs authored Feb 19, 2009
  
  84dda6a7
- RNG seed mods for LangevinIntegrator · 8c0b4073
  Mark Friedrichs authored Feb 19, 2009
  
  8c0b4073
27 Jan, 2009 1 commit
- Checked in Cuda code · 38f6c8f8
  Peter Eastman authored Jan 27, 2009
  
  38f6c8f8
21 Nov, 2008 1 commit
- Fixed a method that had the wrong return type · 43a4b41f
  Peter Eastman authored Nov 21, 2008
  
  43a4b41f
19 Nov, 2008 2 commits
- Optimization: introduced a kernel to clear forces at the start of each time... · d279014c
  Peter Eastman authored Nov 19, 2008
```
Optimization: introduced a kernel to clear forces at the start of each time step rather than relying on the stream
```
  d279014c
- Modified Cuda and reference platforms to recalculate Born radii every step · b920a178
  Peter Eastman authored Nov 19, 2008
  
  b920a178
18 Nov, 2008 1 commit
- Constraint tolerance is now adjustable · c4933b5e
  Peter Eastman authored Nov 18, 2008
  
  c4933b5e
17 Nov, 2008 1 commit
- Fixed a few problems related to GBSA · 53f03e6a
  Peter Eastman authored Nov 17, 2008
  
  53f03e6a
16 Nov, 2008 1 commit
- Mods to allow Born radii to be updated if atomic positions updated off the board · 248522cb
  Mark Friedrichs authored Nov 16, 2008
  
  248522cb
12 Nov, 2008 1 commit
- Fixed several bugs in OpenMM · b86e12ce
  Peter Eastman authored Nov 12, 2008
  
  b86e12ce
04 Nov, 2008 1 commit
- Implemented dynamic loading of platforms from DLLs. Also fixed a lot of... · a416009a
  Peter Eastman authored Nov 04, 2008
```
Implemented dynamic loading of platforms from DLLs.  Also fixed a lot of compilation errors and warnings under Windows.
```
  a416009a
30 Oct, 2008 1 commit
- Several changes to get OpenMM to build on Linux · 93354c21
  Christopher Bruns authored Oct 30, 2008
```
 * capitalization of gpuTypes.h
 * various cmake issues
```
  93354c21
29 Oct, 2008 2 commits
- Renamed GBSAOBCForceField to GBSAOBCForce. · 3c100e69
  Peter Eastman authored Oct 29, 2008
  
  3c100e69
- Created Cuda implementation of AndersenThermostat. Tweaked test cases for BrownianIntegrator. · 1b2ebaf0
  Peter Eastman authored Oct 29, 2008
  
  1b2ebaf0
28 Oct, 2008 1 commit
- Created Cuda implementation of VerletIntegrator · fc973cdc
  Peter Eastman authored Oct 28, 2008
  
  fc973cdc
27 Oct, 2008 1 commit
- Created Cuda implementation of BrownianIntegrator · 39557436
  Peter Eastman authored Oct 27, 2008
  
  39557436
22 Oct, 2008 2 commits
- Renamed "atoms" to "particles" · 62c4fd53
  Peter Eastman authored Oct 22, 2008
  
  62c4fd53
- Split StandardMMForceField into separate classes for each force term. · ad75a390
  Peter Eastman authored Oct 22, 2008
  
  ad75a390
16 Oct, 2008 1 commit

Changed how kernels get initialized. StandardMMForceField now has you set the... · a138663d

Peter Eastman authored Oct 16, 2008

Changed how kernels get initialized.  StandardMMForceField now has you set the 1-4 interactions explicitly.  CMMotionRemover allows the removal frequency to be set.

a138663d

15 Oct, 2008 1 commit
- Finished incorporating Cuda code into OpenMM · 099b8e55
  Peter Eastman authored Oct 15, 2008
  
  099b8e55
11 Oct, 2008 1 commit
- Incorporating Cuda code into OpenMM · 5c4a033f
  Peter Eastman authored Oct 11, 2008
  
  5c4a033f
24 Sep, 2008 1 commit
- Fixed lots of errors and warnings compiling under Windows · 04ea8ce9
  Peter Eastman authored Sep 24, 2008
  
  04ea8ce9
19 Sep, 2008 1 commit
- Attempting to get Cuda code to compile · 18c9a78a
  Peter Eastman authored Sep 19, 2008
  
  18c9a78a
14 Aug, 2008 1 commit
- Continuing implementation of Cuda platform · ff88ddad
  Peter Eastman authored Aug 14, 2008
  
  ff88ddad
04 Jun, 2008 1 commit
- Began implementing CudaPlatform · 74a8266f
  Peter Eastman authored Jun 04, 2008
  
  74a8266f