Commits · cd566c6343b68ea9a54e1a4190dbb493b30c38e7 · tsoc / openmm

06 Jul, 2016 1 commit
- Beginnings of support for derivatives with respect to parameters · cd566c63
  peastman authored Jul 06, 2016
  
  cd566c63
05 May, 2016 1 commit
- Changing box vectors does not change positions · 32ea2e9d
  Peter Eastman authored May 05, 2016
  
  32ea2e9d
28 Mar, 2016 1 commit
- Fixed bug using tabulated functions with interaction groups · 52ed82ec
  Peter Eastman authored Mar 28, 2016
  
  52ed82ec
04 Feb, 2016 1 commit
- Parallelized the code for downloading positions · 8d293880
  Peter Eastman authored Feb 04, 2016
  
  8d293880
05 Nov, 2015 1 commit
- Fixed a race condition in energy computation · 5cb6ad03
  Peter Eastman authored Nov 05, 2015
  
  5cb6ad03
04 Nov, 2015 1 commit
- Finished implementing CompoundIntegrator · 5fa6fbc1
  Peter Eastman authored Nov 04, 2015
  
  5fa6fbc1
03 Sep, 2015 1 commit
- Added NonbondedForce::getPMEParametersInContext() · 4c6d48ba
  peastman authored Sep 03, 2015
  
  4c6d48ba
02 Sep, 2015 1 commit
- Created OpenCL version of CustomCentroidBondForce · 7893f59a
  peastman authored Sep 02, 2015
  
  7893f59a
29 Jul, 2015 1 commit
- Very minor optimizations · ef627240
  peastman authored Jul 29, 2015
  
  ef627240
17 Jul, 2015 1 commit
- OpenCL CustomIntegrator supports if and while blocks · 9ddded35
  peastman authored Jul 17, 2015
  
  9ddded35
09 Jul, 2015 1 commit
- OpenCL allows different force groups to have different cutoffs · f065df01
  Peter Eastman authored Jul 09, 2015
  
  f065df01
22 Apr, 2015 1 commit
- Fixed bug in CustomIntegrator · 4cf66cab
  Peter Eastman authored Apr 22, 2015
  
  4cf66cab
15 Apr, 2015 1 commit
- OpenCL FFT stores only non-redundant elements · ad62d81e
  Peter Eastman authored Apr 15, 2015
  
  ad62d81e
17 Mar, 2015 1 commit
- CUDA and OpenCL implementations of CMAPTorsionForce::updateParametersInContext() · 6dc2f9a8
  peastman authored Mar 16, 2015
  
  6dc2f9a8
16 Mar, 2015 1 commit
- Added updateParametersInContext() to CMAPTorsionForce, and implemented in reference platform · 474bbf7a
  peastman authored Mar 16, 2015
  
  474bbf7a
06 Mar, 2015 1 commit
- For multi-GPU, exceeding the size of the neighbor list causes the forces to be marked as invalid · bd666c27
  peastman authored Mar 06, 2015
  
  bd666c27
13 Oct, 2014 1 commit
- GBSAOBCForce allows the surface area energy to be changed · 34a604b8
  peastman authored Oct 13, 2014
  
  34a604b8
09 Oct, 2014 1 commit
- Further optimizations to NonbondedForce · 3d1b2186
  peastman authored Oct 09, 2014
  
  3d1b2186
08 Oct, 2014 1 commit
- OpenCL platform does PME on a separate stream · 94aa8c3f
  peastman authored Oct 08, 2014
  
  94aa8c3f
03 Sep, 2014 1 commit
- Created OpenCL version of CustomManyParticleForce (not yet fully debugged) · 6f7dee30
  peastman authored Sep 03, 2014
  
  6f7dee30
27 Jan, 2014 1 commit

Tabulated function parameters are hardcoded in the kernel instead of being... · 0a1a011d

peastman authored Jan 27, 2014

Tabulated function parameters are hardcoded in the kernel instead of being stored in an array.  This makes the code simpler and may help performance slightly.

0a1a011d

11 Jan, 2014 1 commit
- Fixed a bug in OpenCL implementation of CustomGBForce · 44e65cb1
  peastman authored Jan 10, 2014
  
  44e65cb1
08 Aug, 2013 1 commit
- Began creating OpenCL implementation of CustomNonbondedForce interaction groups · 54c0ca3f
  peastman authored Aug 08, 2013
  
  54c0ca3f
08 Jul, 2013 1 commit

Platform specific header files get installed. This allows plugins to be built... · 300758a5

peastman authored Jul 08, 2013

Platform specific header files get installed.  This allows plugins to be built with just an OpenMM installation, not a full source tree.

300758a5

27 Jun, 2013 1 commit
- OpenCL platform can use the CPU based PME · f2548616
  peastman authored Jun 27, 2013
  
  f2548616
01 Jun, 2013 2 commits
- Removed duplicate kernels, slightly modified API for Python compatibility. · b7a24d6c
  Lee-Ping authored Jun 01, 2013
  
  b7a24d6c
- Code implemented and passes tests · 665de794
  Lee-Ping authored Jun 01, 2013
  
  665de794
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
03 May, 2013 1 commit
- Implemented long range correction for CustomNonbondedForce in OpenCL · 814aae45
  Peter Eastman authored May 03, 2013
  
  814aae45
22 Apr, 2013 1 commit
- Optimizations to CustomIntegrator to prevent unnecessary extra force evaluations · 8eba00a7
  Peter Eastman authored Apr 22, 2013
  
  8eba00a7
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
22 Mar, 2013 1 commit
- Merged 5.1Optimizations branch back to trunk · 93c467b2
  Peter Eastman authored Mar 22, 2013
  
  93c467b2
30 Oct, 2012 2 commits
- Added Context::applyVelocityConstraints() and Context::setVelocitiesToTemperature() · 8cc22e17
  Peter Eastman authored Oct 30, 2012
  
  8cc22e17
- Fixed bug where MonteCarloBarostat would cause molecules to be reordered (see bug 1753) · bcd378a5
  Peter Eastman authored Oct 30, 2012
  
  bcd378a5
25 Oct, 2012 1 commit
- Kinetic energy is computed by the Integrator so it can adjust for leapfrog displacements · 925b00ec
  Peter Eastman authored Oct 25, 2012
  
  925b00ec
16 Oct, 2012 1 commit
- Beginnings of mixed/double precision support in OpenCL · 8d6a2a01
  Peter Eastman authored Oct 16, 2012
  
  8d6a2a01
10 Oct, 2012 1 commit

OpenCLArray is no longer templatized and doesn't provide a host buffer. This... · 1107aa83

Peter Eastman authored Oct 10, 2012

OpenCLArray is no longer templatized and doesn't provide a host buffer.  This is in preparation for adding mixed/double precision support.

1107aa83

27 Jun, 2012 1 commit
- Minor cleanup and bug fixes · 0a850783
  Peter Eastman authored Jun 27, 2012
  
  0a850783
11 Jun, 2012 1 commit
- NonbondedForce::updateParametersInContext() is more tolerant about what... · 72d6b6a9
  Peter Eastman authored Jun 11, 2012
```
NonbondedForce::updateParametersInContext() is more tolerant about what changes to exceptions it allows
```
  72d6b6a9