Commits · 85bf8e99fd448f76d3a2c2c35e5df5b755a18825 · tsoc / openmm

31 May, 2013 1 commit
- Currently in the middle of implementing new version but not finished yet. · 85bf8e99
  Lee-Ping authored May 31, 2013
  
  85bf8e99
29 May, 2013 1 commit
- Added anisotropic MC barostat option, allowing x, y, and z lattice vectors to change independently. · 6f09ac01
  Lee-Ping authored May 29, 2013
  
  6f09ac01
15 Apr, 2013 1 commit
- Context constructor now uses const System&, guaranteeing that System won't be modified. · 0307a0db
  Yutong Zhao authored Apr 15, 2013
  
  0307a0db
14 May, 2012 1 commit
- Created templatized interface for Kernel, which made a lot of code that invokes kernels cleaner. · b4044e73
  Peter Eastman authored May 14, 2012
  
  b4044e73
14 Sep, 2010 1 commit
- Setting update frequency to 0 disables MonteCarloBarostat · 7f367d00
  Peter Eastman authored Sep 14, 2010
  
  7f367d00
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

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