Commits · 13522820de339185cbf925bfb3e084bcadafbba1 · tsoc / openmm

18 Jun, 2009 13 commits
- fix comment · 13522820
  Michael Sherman authored Jun 18, 2009
  
  13522820
- remove unused file · ce1dd0b6
  Michael Sherman authored Jun 18, 2009
  
  ce1dd0b6
- Move wrappers into examples directory to make it easier to build them. · 17d1268c
  Michael Sherman authored Jun 18, 2009
  
  17d1268c
- works on linux 32 now · 93ebe185
  Michael Sherman authored Jun 18, 2009
  
  93ebe185
- Check in makefile for examples (not functional yet). · f345a342
  Michael Sherman authored Jun 18, 2009
  
  f345a342
- Put some text in the readme file. · 173e3472
  Michael Sherman authored Jun 18, 2009
  
  173e3472
- line ending · 09e1c928
  Michael Sherman authored Jun 18, 2009
  
  09e1c928
- Fix comments and cmake script for wrappers. · 989bb504
  Michael Sherman authored Jun 18, 2009
  
  989bb504
- Change name of Fortran wrapper. · 801ca67b
  Michael Sherman authored Jun 18, 2009
  
  801ca67b
- Not a good example. · 49e0e613
  Michael Sherman authored Jun 18, 2009
  
  49e0e613
- Fix, but this is going away. · 29647750
  Michael Sherman authored Jun 18, 2009
  
  29647750
- Minor comment change. · 0accdd2c
  Michael Sherman authored Jun 18, 2009
  
  0accdd2c
- Reorganized the HelloWaterBox example to look like a clone of the HelloEthane example. · 35f0c21c
  Michael Sherman authored Jun 18, 2009
  
  35f0c21c
17 Jun, 2009 7 commits
- Remove context.getTime() from wrappers (it is obsolete). Use state.getTime() instead. · 81720686
  Michael Sherman authored Jun 17, 2009
  
  81720686
- remove context.getTime() · adac886f
  Michael Sherman authored Jun 17, 2009
  
  adac886f
- add Argon example in fortran · 974b731e
  Michael Sherman authored Jun 17, 2009
  
  974b731e
- small improvement from workshop dry run · ec09c1e4
  Michael Sherman authored Jun 17, 2009
  
  ec09c1e4
- Use either bond constraints or harmonic stretch, but not both, in HelloWaterBox.cpp · a9947670
  Christopher Bruns authored Jun 17, 2009
  
  a9947670
- Fix Ethane test to use *either* harmonic bond force *or* constraint, not both. · 9aaeed29
  Michael Sherman authored Jun 17, 2009
  
  9aaeed29
- Reworked the Ethane example to use the same structure as the NaCl one, and... · a8783de3
  Michael Sherman authored Jun 17, 2009
```
Reworked the Ethane example to use the same structure as the NaCl one, and made a few minor changes to NaCl too.
```
  a8783de3
14 Jun, 2009 1 commit

(1) Changed HelloArgon to avoid use of now-obsolete context.getTime() to avoid... · 5bce6143

Michael Sherman authored Jun 14, 2009

(1) Changed HelloArgon to avoid use of now-obsolete context.getTime() to avoid future problems with variable step integration.
(2) Added HelloArgonInC.

5bce6143

12 Jun, 2009 3 commits
- Minor tweaks and comments. · f62ba9d8
  Michael Sherman authored Jun 12, 2009
  
  f62ba9d8
- Added some comments · f337005b
  Michael Sherman authored Jun 12, 2009
  
  f337005b
- This might be the final NaCl in Fortran · aeed917a
  Michael Sherman authored Jun 12, 2009
  
  aeed917a
11 Jun, 2009 12 commits
- Fix some comments. · 0df0cd8b
  Michael Sherman authored Jun 11, 2009
  
  0df0cd8b
- Fortran NaCl example is getting close now · acf79ffc
  Michael Sherman authored Jun 11, 2009
  
  acf79ffc
- Fixed an error linking the examples · 4bf75f3d
  Peter Eastman authored Jun 11, 2009
  
  4bf75f3d
- Added some missing imports in examples · 7cbeb289
  Peter Eastman authored Jun 11, 2009
  
  7cbeb289
- Increased well depth for HelloArgon.cpp · b1b4e547
  Christopher Bruns authored Jun 11, 2009
```
Decreased step size and simulation time
```
  b1b4e547
- comment out static build of C examples for now · 9fc0fef0
  Michael Sherman authored Jun 11, 2009
  
  9fc0fef0
- Use stdlib.h for malloc, NOT malloc.h! · e038e577
  Michael Sherman authored Jun 11, 2009
  
  e038e577
- No commit message · 7b5ba521
  Christopher Bruns authored Jun 11, 2009
```
No commit message
```
  7b5ba521
- Some minor mods/additions to C wrappers (primarily for Fortran support). · c97d87d0
  Michael Sherman authored Jun 11, 2009
  
  c97d87d0
- More tweaking HelloArgon.cpp · e19d9e71
  Christopher Bruns authored Jun 11, 2009
  
  e19d9e71
- More refactoring of HelloArgon.cpp · 5454955a
  Christopher Bruns authored Jun 11, 2009
  
  5454955a
- Refactor HelloArgon toward better first example program · 403686a0
  Christopher Bruns authored Jun 11, 2009
  
  403686a0
10 Jun, 2009 4 commits
- update fortran NaCl example · fcd7b0c7
  Michael Sherman authored Jun 10, 2009
  
  fcd7b0c7
- Change NaCl example to report at 50fs rather than 10fs. · b202be8e
  Michael Sherman authored Jun 10, 2009
  
  b202be8e
- remove debugging printfs · 85280838
  Michael Sherman authored Jun 10, 2009
  
  85280838
- Use AndersenThermostat instead of LangevinIntegrator for thermostat in HelloWaterBox.cpp · 28a5f81b
  Christopher Bruns authored Jun 10, 2009
  
  28a5f81b