Commits · d9941f475d4a2d64e7a5c8573ee143b1d9694ce4 · tsoc / openmm

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
05 Mar, 2010 1 commit
- Redesigned CustomHbondForce to be more general · be137f98
  Peter Eastman authored Mar 05, 2010
  
  be137f98
23 Feb, 2010 1 commit
- Implemented CustomHbondForce, including reference implementation. · 140081ec
  Peter Eastman authored Feb 23, 2010
  
  140081ec
10 Feb, 2010 1 commit
- BrownianIntegrator scales the friction coefficient by the mass · a34610da
  Peter Eastman authored Feb 10, 2010
  
  a34610da
06 Feb, 2010 1 commit
- Throw an exception if the cutoff distance is greater than half the box size (bug 1023) · a37f4b76
  Peter Eastman authored Feb 06, 2010
  
  a37f4b76
02 Feb, 2010 1 commit
- Created CUDA implementation of CustomTorsionForce · 35c67140
  Peter Eastman authored Feb 02, 2010
  
  35c67140
30 Jan, 2010 1 commit
- Created CustomTorsionForce, including reference implementation · bce05131
  Peter Eastman authored Jan 30, 2010
  
  bce05131
29 Jan, 2010 1 commit
- Created CustomAngleForce, including reference implementation · 881df1a5
  Peter Eastman authored Jan 29, 2010
  
  881df1a5
26 Jan, 2010 1 commit
- Implemented PME for OpenCL platform · b1a22214
  Peter Eastman authored Jan 26, 2010
  
  b1a22214
06 Jan, 2010 1 commit
- Updated Doxygen comments to specify units in a more consistent way · d8d70750
  Peter Eastman authored Jan 06, 2010
  
  d8d70750
05 Jan, 2010 2 commits
- Updated doxygen comments to reflect that erf() and erfc() can appear in expressions · c553fe60
  Peter Eastman authored Jan 05, 2010
  
  c553fe60
- Improvements to Doxygen generation · a46c15a3
  Peter Eastman authored Jan 05, 2010
  
  a46c15a3
18 Dec, 2009 1 commit
- Bug fixes · 3e0925fe
  Peter Eastman authored Dec 18, 2009
  
  3e0925fe
11 Dec, 2009 1 commit

Use a consistent (and more accurate) value for electric constant everywhere. ... · 042ab1aa

Peter Eastman authored Dec 11, 2009

Use a consistent (and more accurate) value for electric constant everywhere.  Also cleaned up handling of constants and units in various places.

042ab1aa