Commits · 9bc194b968366c6a6e9bc4fe5baf8229f0d28da4 · tsoc / openmm

10 Oct, 2013 1 commit
- Began creating optimized implementation of direct space nonbonded calculation · 9bc194b9
  peastman authored Oct 10, 2013
  
  9bc194b9
09 Oct, 2013 1 commit
- Optimizations to neighbor list construction · d4d9ce1f
  peastman authored Oct 09, 2013
  
  d4d9ce1f
08 Oct, 2013 1 commit
- Lots of code cleanup related to constraints in the reference platform · e68df534
  peastman authored Oct 08, 2013
  
  e68df534
07 Oct, 2013 1 commit
- Created reference implementation of SETTLE · bb8c2c6f
  peastman authored Oct 07, 2013
  
  bb8c2c6f
01 Oct, 2013 2 commits
- Fixed bug in previous commit · 622cae17
  peastman authored Oct 01, 2013
  
  622cae17
- Ignore constraints that connect two massless particles (feature request 1915) · 803faa81
  peastman authored Oct 01, 2013
  
  803faa81
18 Sep, 2013 1 commit
- Reference implementation of CustomIntegrator did not initialize the random number seed correctly · 55ec5c4c
  peastman authored Sep 18, 2013
  
  55ec5c4c
27 Aug, 2013 1 commit
- GBSAOBCForce adds an offset to the energy to reduce the discontinuity at the cutoff · b245e772
  peastman authored Aug 26, 2013
  
  b245e772
15 Aug, 2013 1 commit
- Avoid nans when using PME with Drude particles · f4f5b568
  peastman authored Aug 15, 2013
  
  f4f5b568
14 Aug, 2013 1 commit
- Simplified reference platform code for processing nonbonded exclusions · 4b129949
  peastman authored Aug 14, 2013
  
  4b129949
13 Aug, 2013 1 commit
- Bug fixes to interaction groups · b2af59a8
  peastman authored Aug 13, 2013
  
  b2af59a8
05 Aug, 2013 1 commit
- Created API and reference implementation of restricting CustomNonbondedForce... · 9840ca70
  peastman authored Aug 05, 2013
```
Created API and reference implementation of restricting CustomNonbondedForce to selected interaction groups
```
  9840ca70
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

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
17 May, 2013 1 commit
- Fixed compilation error on Windows · 832e336c
  Peter Eastman authored May 17, 2013
  
  832e336c
15 May, 2013 1 commit
- Added division operator to Vec3 and RealVec · a175aeba
  Peter Eastman authored May 15, 2013
  
  a175aeba
14 May, 2013 1 commit
- Cleaned up reference API for constraints · 6fabca14
  Peter Eastman authored May 14, 2013
  
  6fabca14
06 May, 2013 1 commit
- Implemented switching function for CustomNonbondedForce · 44d812e6
  Peter Eastman authored May 06, 2013
  
  44d812e6
04 May, 2013 1 commit
- Began implementing switching function for Lennard-Jones · 21847f4a
  Peter Eastman authored May 04, 2013
  
  21847f4a
03 May, 2013 1 commit
- Began implementing long range correction for CustomNonbondedForce · 299b07a0
  Peter Eastman authored May 03, 2013
  
  299b07a0
15 Apr, 2013 1 commit
- Fixed bug that prevented constraints being applied when computing kinetic energy · 37b86c10
  Peter Eastman authored Apr 15, 2013
  
  37b86c10
12 Apr, 2013 1 commit
- When computing kinetic energy, make sure the shifted velocities are... · 820a6baa
  Peter Eastman authored Apr 12, 2013
```
When computing kinetic energy, make sure the shifted velocities are perpendicular to the constraints
```
  820a6baa
04 Apr, 2013 1 commit
- Ensure that CUDA is chosen over OpenCL when both are available · 4e50d721
  Peter Eastman authored Apr 04, 2013
  
  4e50d721
22 Mar, 2013 1 commit
- Replaced lots of tabs with spaces · b723e4af
  Peter Eastman authored Mar 22, 2013
  
  b723e4af
30 Oct, 2012 2 commits
- Added Context::applyVelocityConstraints() and Context::setVelocitiesToTemperature() · 8cc22e17
  Peter Eastman authored Oct 30, 2012
  
  8cc22e17
- Added AMOEBA PME for Reference platoform · 85eeb490
  Mark Friedrichs authored Oct 30, 2012
  
  85eeb490
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
12 Jul, 2012 1 commit
- Fixed a memory leak · a90c90e2
  Peter Eastman authored Jul 12, 2012
  
  a90c90e2
07 Jun, 2012 1 commit
- Implemented updateParametersInContext() for five more Force classes · 99cebd08
  Peter Eastman authored Jun 07, 2012
  
  99cebd08
06 Jun, 2012 2 commits
- Implemented updateParametersInContext() for seven more Force classes · 4bc723ab
  Peter Eastman authored Jun 06, 2012
  
  4bc723ab
- Implemented updateParametersInContext() for GBSAOBCForce · b5e2a951
  Peter Eastman authored Jun 06, 2012
  
  b5e2a951
31 May, 2012 1 commit
- Implemented updateParametersInContext() for NonbondedForce · 59b0c5fa
  Peter Eastman authored May 31, 2012
  
  59b0c5fa
11 May, 2012 1 commit
- Implemented checkpointing · 188bf2ef
  Peter Eastman authored May 11, 2012
  
  188bf2ef
09 May, 2012 1 commit
- Created CustomCompoundBondForce, including reference implementation · 35aef079
  Peter Eastman authored May 09, 2012
  
  35aef079
07 May, 2012 1 commit
- CustomIntegrator can depend on the energy of a force group · b69f0c15
  Peter Eastman authored May 07, 2012
  
  b69f0c15
20 Mar, 2012 1 commit
- Tolerate round-off error when checking the box size against the cutoff distance · 56766760
  Peter Eastman authored Mar 20, 2012
  
  56766760
19 Mar, 2012 1 commit

Variable time step integrators correctly report the size of the last step... · 761b4bbf

Peter Eastman authored Mar 19, 2012

Variable time step integrators correctly report the size of the last step taken.  Also improved accuracy of integration unit tests.

761b4bbf