Commits · cd93e5e03994ef183ea22ec0eb132f5bfc50fe7e · tsoc / openmm

29 Jun, 2011 1 commit
- Give a proper error message if the user tries to create a context with no particles · cd93e5e0
  Peter Eastman authored Jun 29, 2011
  
  cd93e5e0
27 Jun, 2011 1 commit
- Added Integrator::stateChanged() · 44bfd168
  Peter Eastman authored Jun 27, 2011
  
  44bfd168
17 Jun, 2011 4 commits
- Added flag to Context::getState() to enforce periodic boundary conditions · fdf9b4ae
  Peter Eastman authored Jun 17, 2011
  
  fdf9b4ae
- Add switch for GB/VI Born radi calculation · 3ed430c5
  Mark Friedrichs authored Jun 17, 2011
  
  3ed430c5
- Update to files corruptedd in r2814 · d2365200
  Mark Friedrichs authored Jun 17, 2011
  
  d2365200
- Mods for GB/VI switching of Born radii · a2674e83
  Mark Friedrichs authored Jun 17, 2011
  
  a2674e83
03 Jun, 2011 1 commit
- Created default constructor for State · 35a4b156
  Peter Eastman authored Jun 03, 2011
  
  35a4b156
22 Mar, 2011 1 commit
- Trying to use an Integrator for multiple Contexts produces an exception · 7d4b549d
  Peter Eastman authored Mar 22, 2011
  
  7d4b549d
11 Oct, 2010 1 commit
- Custom functions are now represented by natural splines · 4e1e1b11
  Peter Eastman authored Oct 11, 2010
  
  4e1e1b11
30 Sep, 2010 1 commit
- Removed unused field · 6a36e240
  Peter Eastman authored Sep 30, 2010
  
  6a36e240
29 Sep, 2010 1 commit
- More cleanup for Windows compilation · 3cae6a22
  Mark Friedrichs authored Sep 29, 2010
  
  3cae6a22
23 Sep, 2010 1 commit
- Fixed a method that was incorrectly not marked const · d350fb55
  Peter Eastman authored Sep 23, 2010
  
  d350fb55
14 Sep, 2010 1 commit
- Setting update frequency to 0 disables MonteCarloBarostat · 7f367d00
  Peter Eastman authored Sep 14, 2010
  
  7f367d00
28 Aug, 2010 1 commit
- AndersenThermostat works correctly with constraints (see bug 1319) · d9941f47
  Peter Eastman authored Aug 28, 2010
  
  d9941f47
13 Aug, 2010 1 commit
- Fixed a compilation error · 1fde85e7
  Peter Eastman authored Aug 13, 2010
  
  1fde85e7
12 Aug, 2010 1 commit

Refactored ForceImpl, lots of KernelImpl subclasses, and other related classes... · a711ce2a

Peter Eastman authored Aug 12, 2010

Refactored ForceImpl, lots of KernelImpl subclasses, and other related classes to avoid redundant calculations when requesting a State with both forces and energies

a711ce2a

20 Jul, 2010 1 commit
- Added missing OPENMM_EXPORT. · 43b1bc95
  Christopher Bruns authored Jul 20, 2010
  
  43b1bc95
17 Jul, 2010 1 commit
- Implemented CMAPTorsionForce, including reference implementation · cf36f2e6
  Peter Eastman authored Jul 17, 2010
  
  cf36f2e6
16 Jul, 2010 1 commit
- Debug new spline code on Windows · 7b8089d3
  Christopher Bruns authored Jul 16, 2010
  
  7b8089d3
15 Jul, 2010 2 commits
- Created SplineFitter · 629a9631
  Peter Eastman authored Jul 15, 2010
  
  629a9631
- MSVC does not support C99 struct initialization syntax. Workaround. · 80a36e4c
  Christopher Bruns authored Jul 15, 2010
  
  80a36e4c
13 Jul, 2010 1 commit
- LocalEnergyMinimizer works with constraints. Also added Context::applyConstraints(). · 56f05a6c
  Peter Eastman authored Jul 13, 2010
  
  56f05a6c
09 Jul, 2010 1 commit
- Created LocalEnergyMinimizer · 4b061bed
  Peter Eastman authored Jul 09, 2010
  
  4b061bed
07 Jul, 2010 1 commit
- Reduced size of PME grid, since it was being made unnecessarily large for the requested accuracy. · 3bcd80b3
  Peter Eastman authored Jul 07, 2010
  
  3bcd80b3
26 Jun, 2010 1 commit
- Actually return values from Vec3::operator+=, -=, and *=, like they claim to. · 15a2db5e
  Christopher Bruns authored Jun 26, 2010
  
  15a2db5e
21 Jun, 2010 1 commit
- Long range dispersion correction is enabled by default · dd1a959b
  Peter Eastman authored Jun 21, 2010
  
  dd1a959b
18 Jun, 2010 1 commit
- Implemented long range dispersion correction · 5228a07e
  Peter Eastman authored Jun 18, 2010
  
  5228a07e
16 Jun, 2010 1 commit
- Modified the algorithm for adjusting the step size of MonteCarloBarostat (see bug 1213) · 41fa177a
  Peter Eastman authored Jun 16, 2010
  
  41fa177a
12 Jun, 2010 1 commit

Fixed unit conversion bug in Monte Carlo barostat where pV work was being... · 35c7dcfe

John Chodera authored Jun 12, 2010

Fixed unit conversion bug in Monte Carlo barostat where pV work was being divided by a factor of AVOGADRO*1e-25 (kJ/mol)/(bar nm^3), rather than multiplied by it.
Checking this bug in since Peter Eastman is on vacation; he should double-check the fix upon return.

35c7dcfe

26 May, 2010 1 commit
- Minor API additions needed for the Normal Mode Langevin plugin · 95aa79b7
  Peter Eastman authored May 26, 2010
  
  95aa79b7
21 May, 2010 1 commit
- Added MonteCarloBarostat to OpenMM.h · 7672a22e
  Peter Eastman authored May 21, 2010
  
  7672a22e
17 May, 2010 1 commit
- Restructured API for periodic box size so it is now queried from State rather than Context · 87542608
  Peter Eastman authored May 17, 2010
  
  87542608
14 May, 2010 1 commit
- Fixed problems in MonteCarloBarostat and created OpenCL implementation · 70ca43ad
  Peter Eastman authored May 14, 2010
  
  70ca43ad
12 May, 2010 1 commit
- Created MonteCarloBarostat, including reference implementation · 1b99afd7
  Peter Eastman authored May 12, 2010
  
  1b99afd7
07 May, 2010 1 commit
- Periodic box dimensions can be changed in the middle of a simulation · bcc6216d
  Peter Eastman authored May 07, 2010
  
  bcc6216d
05 May, 2010 1 commit
- CustomGBForce allows single-particle values to depend on position · 43e6e68c
  Peter Eastman authored May 05, 2010
  
  43e6e68c
22 Apr, 2010 1 commit
- Fixed compilation error on Windows · 15a8478e
  Peter Eastman authored Apr 22, 2010
  
  15a8478e
16 Apr, 2010 1 commit
- min(), max(), and abs() can appear in expressions · a5e272e2
  Peter Eastman authored Apr 16, 2010
  
  a5e272e2
14 Apr, 2010 1 commit
- OpenCL version of CustomHbondForce is now complete (except for exclusions) · 6ba9a156
  Peter Eastman authored Apr 14, 2010
  
  6ba9a156
07 Apr, 2010 1 commit
- Added "explicit" keyword to constructors for several API classes. · 51bf5ee4
  Christopher Bruns authored Apr 07, 2010
  
  51bf5ee4