Commits · c3c84a28ef384ec3d7ef8fb37d870e81771ebc96 · tsoc / openmm

09 Mar, 2011 1 commit
- Further optimizations to unit code · c3c84a28
  Peter Eastman authored Mar 09, 2011
  
  c3c84a28
08 Mar, 2011 1 commit
- Optimizations to unit conversion · 47ab0a62
  Peter Eastman authored Mar 08, 2011
  
  47ab0a62
07 Mar, 2011 1 commit
- Only call kCalculateCMAPTorsionForces() if numTorsions > 0 · 5adaa15e
  Mark Friedrichs authored Mar 07, 2011
  
  5adaa15e
05 Mar, 2011 2 commits
- More updates to the manual, particularly adding the section on the Python API · b66af9aa
  Peter Eastman authored Mar 05, 2011
  
  b66af9aa
- Fixed bugs in CMAPTorsionForce · a84a2997
  Peter Eastman authored Mar 05, 2011
  
  a84a2997
04 Mar, 2011 1 commit
- Fixed bug in shared memory indexing for CustomNonbondedForce · 551eb600
  Peter Eastman authored Mar 04, 2011
  
  551eb600
03 Mar, 2011 5 commits
- Use Peter's modified quantity.py · 1ef16124
  Christopher Bruns authored Mar 03, 2011
```
Change doctests to reflect better preservation of tuples in collections of collections.
Note that outer container is still converted to list...
```
  1ef16124
- Modified number of threeads used in Born sum reduction · c7a1ae89
  Mark Friedrichs authored Mar 03, 2011
  
  c7a1ae89
- Fixed round-off error that occasionally caused errors in the neighbor list · 0de92fdc
  Peter Eastman authored Mar 03, 2011
  
  0de92fdc
- Cache some units results for better performance. · 09f5cb4c
  Christopher Bruns authored Mar 03, 2011
  
  09f5cb4c
- Add optimization to possibly speed up units code. · 5a6ece03
  Christopher Bruns authored Mar 03, 2011
  
  5a6ece03
01 Mar, 2011 2 commits
- Fix for gcc 4.4.x · 05199afa
  Mark Friedrichs authored Mar 01, 2011
  
  05199afa
- Bug fix to python wrappers · f4c6e598
  Peter Eastman authored Mar 01, 2011
  
  f4c6e598
28 Feb, 2011 9 commits
- Remove reference to backdoor serialization · 0139d9b9
  Mark Friedrichs authored Feb 28, 2011
  
  0139d9b9
- Fix for gcc 4.4.x · 0304bced
  Mark Friedrichs authored Feb 28, 2011
  
  0304bced
- Mods for gcc 4.4.x · ce6b5496
  Mark Friedrichs authored Feb 28, 2011
  
  ce6b5496
- Remove fopen() references · 626a504d
  Mark Friedrichs authored Feb 28, 2011
  
  626a504d
- Removed references to FILE for gcc 4.4.x · 5a02c538
  Mark Friedrichs authored Feb 28, 2011
  
  5a02c538
- Renamed simtk.chem.openmm to simtk.openmm · e49bc83f
  Peter Eastman authored Feb 28, 2011
  
  e49bc83f
- Renamed simtk.chem.openmm to simtk.openmm · 076f8d7b
  Peter Eastman authored Feb 28, 2011
  
  076f8d7b
- Removed fprintf references · b9615e47
  Mark Friedrichs authored Feb 28, 2011
  
  b9615e47
- Remove reference to stderr · a4d0fec5
  Mark Friedrichs authored Feb 28, 2011
  
  a4d0fec5
26 Feb, 2011 2 commits
- Cleaning up Python wrappers · dc4d96fa
  Peter Eastman authored Feb 26, 2011
  
  dc4d96fa
- Python API wrappers are now part of OpenMM · 65b9d0b6
  Peter Eastman authored Feb 26, 2011
  
  65b9d0b6
23 Feb, 2011 1 commit
- Build universal binaries on OS X · abb19052
  Peter Eastman authored Feb 23, 2011
  
  abb19052
22 Feb, 2011 3 commits
- Fix for gcc 4.4 -- removed sprintf() · ccbdeddc
  Mark Friedrichs authored Feb 22, 2011
  
  ccbdeddc
- Added const to signature for input vectors · 8b2fd81f
  Mark Friedrichs authored Feb 22, 2011
  
  8b2fd81f
- Added const to signature for input vectors · 675d1c10
  Mark Friedrichs authored Feb 22, 2011
  
  675d1c10
18 Feb, 2011 1 commit

Fixed Linux compilation error. Since dlopen() doesn't support RTLD_FIRST on... · e34f0b33

Peter Eastman authored Feb 18, 2011

Fixed Linux compilation error.  Since dlopen() doesn't support RTLD_FIRST on Linux, both plugin initializer functions are now mandatory.

e34f0b33

16 Feb, 2011 2 commits
- Refinement of Out-of-plane-bend angle calculation · bfb36258
  Mark Friedrichs authored Feb 16, 2011
  
  bfb36258
- OutOfPlaneBend force fix · b77ab693
  Mark Friedrichs authored Feb 16, 2011
  
  b77ab693
15 Feb, 2011 1 commit
- Minor bug fix for kCalculateAmoebaCudaElectrostatic · 25ce1664
  Mark Friedrichs authored Feb 15, 2011
```
Modified cudaLoadCudaFloatArray() call
Minor optimizations
```
  25ce1664
11 Feb, 2011 2 commits
- Fix for PME energy · 45cc7932
  Mark Friedrichs authored Feb 11, 2011
  
  45cc7932
- PME fixes · 0fe5c905
  Mark Friedrichs authored Feb 11, 2011
```
Converted CUDAStream SysStream[0] and DevStream[0] references to SysData & Devdata
```
  0fe5c905
07 Feb, 2011 1 commit
- Fixed a bug that caused platforms to be registered twice if another plugin linked to them · ffcf55d9
  Peter Eastman authored Feb 07, 2011
  
  ffcf55d9
04 Feb, 2011 2 commits
- Began updating manual for 3.0 · 5b5ddfbf
  Peter Eastman authored Feb 04, 2011
  
  5b5ddfbf
- Initialize the positions and velocities of padding atoms to avoid the possibility of NaNs. · cd1223df
  Peter Eastman authored Feb 04, 2011
  
  cd1223df
03 Feb, 2011 1 commit
- Eliminated the potential for initialization order problems · b3ee3b69
  Peter Eastman authored Feb 03, 2011
  
  b3ee3b69
02 Feb, 2011 2 commits
- Thread count for kReduceObcGbsaBornForces_kernel/kReduceGbviBornForces_kernel... · 00874c4a
  Mark Friedrichs authored Feb 02, 2011
```
Thread count for kReduceObcGbsaBornForces_kernel/kReduceGbviBornForces_kernel were too low for some systems/boards
```
  00874c4a
- Modified OpenMMSerialization lib names for different OSs · a3b1009a
  Mark Friedrichs authored Feb 02, 2011
  
  a3b1009a