Commits · 4d499572146761ee9e83163665dace3537177dba · tsoc / openmm

04 Oct, 2011 1 commit
- Cleaned up code · 4d499572
  Mark Friedrichs authored Oct 04, 2011
  
  4d499572
03 Oct, 2011 1 commit
- Turn off diagnostics · cff89c54
  Mark Friedrichs authored Oct 03, 2011
  
  cff89c54
30 Sep, 2011 2 commits
- Replaced calculation of Born radii using OBC algorithm w/ Grycuk algorithm · 25058a77
  Mark Friedrichs authored Sep 30, 2011
```
TorsionTorsion grids reordered, if needed, so that first angle is the 'slow' index
Fixes for MonteCarloBarostat 
```
  25058a77
- Added enforcePeriodicBox flag to RPMDIntegrator::getState() · e772769e
  Peter Eastman authored Sep 30, 2011
  
  e772769e
29 Sep, 2011 1 commit
- Adding AmoebaTorsionTorsionForce test for Reference platform · 1f24260a
  Mark Friedrichs authored Sep 29, 2011
  
  1f24260a
27 Sep, 2011 1 commit
- Fixed errors in plugin initializers · c9d448c6
  Peter Eastman authored Sep 27, 2011
  
  c9d448c6
23 Sep, 2011 1 commit
- Bug fixes to RPMD · 465e018f
  Peter Eastman authored Sep 23, 2011
  
  465e018f
20 Sep, 2011 4 commits
- Added missing getBondedParticles() method · 8b3c38f9
  Mark Friedrichs authored Sep 20, 2011
  
  8b3c38f9
- Added missing getBondedParticles() method · c23d3c05
  Mark Friedrichs authored Sep 20, 2011
  
  c23d3c05
- Added comments · 2c9eed9c
  Mark Friedrichs authored Sep 20, 2011
  
  2c9eed9c
- Fixed RPMD test cases · 15ffd4af
  Peter Eastman authored Sep 20, 2011
  
  15ffd4af
18 Aug, 2011 1 commit
- Fixed bugs in OpenCL RPMD · 7f1da383
  Peter Eastman authored Aug 18, 2011
  
  7f1da383
13 Aug, 2011 1 commit
- Created OpenCL implementation of RPMD · a713aabf
  Peter Eastman authored Aug 13, 2011
  
  a713aabf
11 Aug, 2011 1 commit
- Fixed compilation error · f355f568
  Peter Eastman authored Aug 11, 2011
  
  f355f568
09 Aug, 2011 1 commit
- Added missing lambda factor in second OBC force loop of free energy plugin · 2141605b
  Mark Friedrichs authored Aug 09, 2011
  
  2141605b
04 Aug, 2011 2 commits
- Cleaning up the RPMD code · c67aed53
  Peter Eastman authored Aug 04, 2011
  
  c67aed53
- Missing parameter · c5e909d4
  Mark Friedrichs authored Aug 04, 2011
  
  c5e909d4
03 Aug, 2011 1 commit
- Classes for FreeEnergy plugin serialization · eafdce76
  Mark Friedrichs authored Aug 03, 2011
  
  eafdce76
27 Jul, 2011 4 commits
- Mods to fix problem w/ base class method computeBornRadii() being called when PyOpenMM is run · 6b18ecfa
  Mark Friedrichs authored Jul 27, 2011
  
  6b18ecfa
- Modified thread counts that were causing failures on lower end boards · 8ab02ff2
  Mark Friedrichs authored Jul 27, 2011
  
  8ab02ff2
- Added code Amoeba Reference platform to handle polarization type = direct · 82d0ec38
  Mark Friedrichs authored Jul 27, 2011
  
  82d0ec38
- No substantive changes -- cleanup · 06089c9a
  Mark Friedrichs authored Jul 27, 2011
  
  06089c9a
26 Jul, 2011 1 commit
- Fix for logic involving particles w/ NoAxisType · 4d6895b0
  Mark Friedrichs authored Jul 26, 2011
  
  4d6895b0
22 Jul, 2011 2 commits
- Windows compiler did not like the following: std::max(std::max(gridSize.x,... · ee93de5b
  Mark Friedrichs authored Jul 22, 2011
```
Windows compiler did not like the following: std::max(std::max(gridSize.x, gridSize.y), gridSize.z);
```
  ee93de5b
- Turn off logging · da4b14e1
  Mark Friedrichs authored Jul 22, 2011
  
  da4b14e1
20 Jul, 2011 1 commit
- Changed double array to RealOpenMM array · df6e8e3b
  Mark Friedrichs authored Jul 20, 2011
  
  df6e8e3b
19 Jul, 2011 1 commit
- Converted RPMD plugin to use a velocity verlet type integrator · 01da523c
  Peter Eastman authored Jul 19, 2011
  
  01da523c
14 Jul, 2011 2 commits
- Minor mod for torsion-torsion · 98771719
  Mark Friedrichs authored Jul 14, 2011
  
  98771719
- maxTorqueBufferIndex was off by 1; affected small systems · b6790d94
  Mark Friedrichs authored Jul 14, 2011
  
  b6790d94
12 Jul, 2011 2 commits
- Removed CalcAmoebaForcesAndEnergyKernel and kClearBornSum · e7f2cc29
  Mark Friedrichs authored Jul 12, 2011
  
  e7f2cc29
- Adding back in CalcAmoebaForcesAndEnergyKernel · ec8774a0
  Mark Friedrichs authored Jul 12, 2011
  
  ec8774a0
08 Jul, 2011 2 commits
- Fix for overwriting of CudaCalcForcesAndEnergyKernel w/ AmoebaCalcForcesAndEnergyKernel · e2f90027
  Mark Friedrichs authored Jul 08, 2011
  
  e2f90027
- Mods to allow CudaAmoeba units tests to run w/o setting plugin directory · aff7f7bd
  Mark Friedrichs authored Jul 08, 2011
  
  aff7f7bd
07 Jul, 2011 1 commit
- Fix for initialization of BornSum array · 0ab00340
  Mark Friedrichs authored Jul 07, 2011
  
  0ab00340
05 Jul, 2011 1 commit
- Added missing include file · 4cd1446f
  Mark Friedrichs authored Jul 05, 2011
  
  4cd1446f
01 Jul, 2011 1 commit

Removed amoebaGpu.psWorkUnit stream · 548efdfb

Mark Friedrichs authored Jul 01, 2011

Fixed problem w/ AmoebaVdwForce.areParticlesIdentical() that was preventing particles from being reordered

548efdfb

28 Jun, 2011 1 commit
- Optimzations and bug fix for mapping of torque to force for small molecules · 4a1e9683
  Mark Friedrichs authored Jun 28, 2011
  
  4a1e9683
17 Jun, 2011 3 commits
- Continuing reference implementation of RPMD · 47e03b07
  Peter Eastman authored Jun 17, 2011
  
  47e03b07
- Added the enforcePeriodicBox flag to the C and Fortran wrappers · 2b1b486c
  Peter Eastman authored Jun 17, 2011
  
  2b1b486c
- Add switch for GB/VI Born radi calculation · 3ed430c5
  Mark Friedrichs authored Jun 17, 2011
  
  3ed430c5