Commits · 6c6161cb40199f07e3cb52d5c782bc7aa9e7043e · tsoc / openmm

03 Jan, 2012 2 commits
- Fixed bug in recognizing incomplete TER records in PDB files · 6c6161cb
  Peter Eastman authored Jan 03, 2012
  
  6c6161cb
- Added methods to set variables by name · 95093334
  Peter Eastman authored Jan 03, 2012
  
  95093334
17 Dec, 2011 1 commit
- Fixed Python API builder to handle CustomIntegrator · 4ca69ecc
  Peter Eastman authored Dec 17, 2011
  
  4ca69ecc
16 Dec, 2011 1 commit
- Implemented velocity constraints for CustomIntegrator · 50154b8b
  Peter Eastman authored Dec 16, 2011
  
  50154b8b
15 Dec, 2011 2 commits
- Created CustomIntegrator, including reference implementation · dfba24ea
  Peter Eastman authored Dec 15, 2011
  
  dfba24ea
- Memory leak fix · e9c5ab17
  Mark Friedrichs authored Dec 15, 2011
  
  e9c5ab17
13 Dec, 2011 3 commits
- Minor updates to installation instructions · d32d2920
  Peter Eastman authored Dec 13, 2011
  
  d32d2920
- Minor cleanup · c178e2c1
  Peter Eastman authored Dec 13, 2011
  
  c178e2c1
- Workarounds for bug in AMD compiler on Mac · 6bea0a80
  Peter Eastman authored Dec 13, 2011
  
  6bea0a80
12 Dec, 2011 4 commits
- Removed test Ewald/PME test for small systems · 8ae2a598
  Mark Friedrichs authored Dec 12, 2011
  
  8ae2a598
- Modified threadsPerBlock for several kernels and added launch_bounds · 77742df8
  Mark Friedrichs authored Dec 12, 2011
  
  77742df8
- Really(?) fixed illegal memory access · dacebfd3
  Peter Eastman authored Dec 12, 2011
  
  dacebfd3
- Fixed illegal memory access · 21804e95
  Peter Eastman authored Dec 12, 2011
  
  21804e95
08 Dec, 2011 2 commits
- Mod to diagnostic output · c306d802
  Mark Friedrichs authored Dec 08, 2011
  
  c306d802
- Fix for case where r=S · fefc9294
  Mark Friedrichs authored Dec 08, 2011
  
  fefc9294
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
29 Nov, 2011 6 commits
- Fixed references for free energy plugin · b79d9e84
  Peter Eastman authored Nov 29, 2011
  
  b79d9e84
- Added John's edit to free energy plugin sectio · e79f0751
  Mark Friedrichs authored Nov 29, 2011
  
  e79f0751
- Final documentation for 4.0 · b39cd4e4
  Peter Eastman authored Nov 29, 2011
  
  b39cd4e4
- John's free energy plugin example · 9f7f9e67
  Mark Friedrichs authored Nov 29, 2011
  
  9f7f9e67
- Removed very small system tests · b5812780
  Mark Friedrichs authored Nov 29, 2011
  
  b5812780
- Workaround for bug on Lion that incorrectly reports the maximum workgroup size · 8e3be827
  Peter Eastman authored Nov 29, 2011
  
  8e3be827
28 Nov, 2011 2 commits
- When creating a System, add a CMMotionRemover by default · 9a1b72ff
  Peter Eastman authored Nov 28, 2011
  
  9a1b72ff
- Switched to a more accurate approximation for erfc() · 2586776f
  Peter Eastman authored Nov 28, 2011
  
  2586776f
24 Nov, 2011 1 commit
- Labute GB/VI parameters · da5196d7
  Mark Friedrichs authored Nov 24, 2011
  
  da5196d7
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 7 commits
- Updated version number to 4.0 in two files · d5a7dd89
  Peter Eastman authored Nov 18, 2011
  
  d5a7dd89
- Minor documentation updates · 45d017ab
  Peter Eastman authored Nov 18, 2011
  
  45d017ab
- Added examples for app · 534fd404
  Peter Eastman authored Nov 18, 2011
  
  534fd404
- Energy minimizer is more robust when constraints are present · ec05f1cd
  Peter Eastman authored Nov 18, 2011
  
  ec05f1cd
- Joy's first pass edits of chapters 1-11 · 51ddfb26
  Joy Ku authored Nov 18, 2011
  
  51ddfb26
- Mods for clean Windows compile · e0dfd821
  Mark Friedrichs authored Nov 18, 2011
  
  e0dfd821
- Joy's edits · 25880017
  Joy Ku authored Nov 18, 2011
  
  25880017
17 Nov, 2011 5 commits
- Edit to remove Windows warnings · 1c2c661b
  Mark Friedrichs authored Nov 17, 2011
  
  1c2c661b
- Added remark about this release not including AMOEBA parameters for nucleic acids · 018603a0
  Mark Friedrichs authored Nov 17, 2011
  
  018603a0
- Fix for force copy · 3c45b7ca
  Mark Friedrichs authored Nov 17, 2011
  
  3c45b7ca
- 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
- Fixed bug in parallel nonbonded force · 1e2606ec
  Peter Eastman authored Nov 17, 2011
  
  1e2606ec
16 Nov, 2011 1 commit
- Fix for initialization · 1a21cf08
  Mark Friedrichs authored Nov 16, 2011
  
  1a21cf08