Commits · 4bc723ab49698da85d0a5d6899a19e8db9f19c7a · tsoc / openmm

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
24 May, 2012 1 commit
- Optimizations to CustomGBForce · 0c4af105
  Peter Eastman authored May 24, 2012
  
  0c4af105
23 May, 2012 1 commit
- Fixed a potential race condition in PME · e7a00c6a
  Peter Eastman authored May 23, 2012
  
  e7a00c6a
11 May, 2012 1 commit
- Implemented checkpointing · 188bf2ef
  Peter Eastman authored May 11, 2012
  
  188bf2ef
09 May, 2012 1 commit
- Created OpenCL implementation of CustomCompoundBondForce · 0e6cbcea
  Peter Eastman authored May 09, 2012
  
  0e6cbcea
07 May, 2012 1 commit
- CustomIntegrator can depend on the energy of a force group · b69f0c15
  Peter Eastman authored May 07, 2012
  
  b69f0c15
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

14 Feb, 2012 2 commits
- OpenCL implementation of multiple time step integrators · 91247209
  Peter Eastman authored Feb 14, 2012
  
  91247209
- Created architecture for multiple time step integrators and completed reference implementation · 8ecf9e35
  Peter Eastman authored Feb 14, 2012
  
  8ecf9e35
10 Feb, 2012 1 commit
- ApplyConstraintsKernel did not work correctly · cf7a8bcb
  Peter Eastman authored Feb 10, 2012
  
  cf7a8bcb
31 Jan, 2012 1 commit
- LocalEnergyMinimizer works with virtual sites · f30ddfa4
  Peter Eastman authored Jan 31, 2012
  
  f30ddfa4
13 Jan, 2012 2 commits
- Fixed bug in CustomIntegrator when atoms get reordered · 69812ad7
  Peter Eastman authored Jan 13, 2012
  
  69812ad7
- Tony Tye's optimizations to sorting. Also a couple of other very minor fixes. · c35407a8
  Peter Eastman authored Jan 13, 2012
  
  c35407a8
12 Jan, 2012 2 commits
- Implemented per-DOF uniform random numbers for OpenCL. Also fixed some bugs... · 052aea3e
  Peter Eastman authored Jan 12, 2012
```
Implemented per-DOF uniform random numbers for OpenCL.  Also fixed some bugs in getting and setting per-DOF variables.
```
  052aea3e
- Optimizations to CustomIntegrator: sum energy on the device, merge kernels when possible · 0d5f265c
  Peter Eastman authored Jan 12, 2012
  
  0d5f265c
06 Jan, 2012 2 commits
- Continuing implementation of OpenCL CustomIntegrator · dc8625a0
  Peter Eastman authored Jan 06, 2012
  
  dc8625a0
- Beginnings of OpenCL implementation of CustomIntegrator · c7c13602
  Peter Eastman authored Jan 06, 2012
  
  c7c13602
04 Nov, 2011 1 commit
- Fixed bugs in CPU version of PME · bc961dd3
  Peter Eastman authored Nov 04, 2011
  
  bc961dd3
14 Sep, 2011 2 commits
- Converted more forces to use OpenCLBondedUtilities · f51a85b9
  Peter Eastman authored Sep 14, 2011
  
  f51a85b9
- Created OpenCLBondedUtilities · 42b9d891
  Peter Eastman authored Sep 14, 2011
  
  42b9d891
09 Sep, 2011 1 commit
- Fixed error on GPUs with only 16K local memory · 61c50862
  Peter Eastman authored Sep 09, 2011
  
  61c50862
08 Sep, 2011 1 commit
- Optimizations to PME reciprocal space calculation · 592dc5a9
  Peter Eastman authored Sep 08, 2011
  
  592dc5a9
07 Sep, 2011 1 commit
- Optimizations to FFT · c08d8a53
  Peter Eastman authored Sep 07, 2011
  
  c08d8a53
02 Sep, 2011 2 commits
- Using fast approximation for erfc instead of tabulated values · 0e5d3fb1
  Peter Eastman authored Sep 02, 2011
  
  0e5d3fb1
- On Fermi, store forces as 64 bit fixed point and update with atomic... · d9029f61
  Peter Eastman authored Sep 02, 2011
```
On Fermi, store forces as 64 bit fixed point and update with atomic operations.  Also various other minor optimizations.
```
  d9029f61
05 Jul, 2011 1 commit
- Implemented faster version of charge spreading on GPUs that support 64 bit atomics · ec3ee586
  Peter Eastman authored Jul 05, 2011
  
  ec3ee586
23 Mar, 2011 1 commit
- Fixed some uninitialized pointers · 65c025a1
  Peter Eastman authored Mar 23, 2011
  
  65c025a1
28 Aug, 2010 1 commit
- AndersenThermostat works correctly with constraints (see bug 1319) · d9941f47
  Peter Eastman authored Aug 28, 2010
  
  d9941f47
25 Aug, 2010 1 commit
- Allow the neighbor list arrays to grow if the initial sizes are too small · a5e4de14
  Peter Eastman authored Aug 25, 2010
  
  a5e4de14
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

19 Jul, 2010 1 commit
- Created OpenCL implementation of CMAPTorsionForce · 258fd0f1
  Peter Eastman authored Jul 19, 2010
  
  258fd0f1
13 Jul, 2010 1 commit
- LocalEnergyMinimizer works with constraints. Also added Context::applyConstraints(). · 56f05a6c
  Peter Eastman authored Jul 13, 2010
  
  56f05a6c
18 Jun, 2010 1 commit
- Implemented long range dispersion correction · 5228a07e
  Peter Eastman authored Jun 18, 2010
  
  5228a07e
10 Jun, 2010 1 commit
- Major optimizations to PME performance · 98c30a3f
  Peter Eastman authored Jun 10, 2010
  
  98c30a3f
09 Jun, 2010 1 commit
- Fixed bugs in CustomGBForce · ba2503b5
  Peter Eastman authored Jun 09, 2010
  
  ba2503b5
26 May, 2010 1 commit
- Fixed a field that was not getting initialized · 00eec5ea
  Peter Eastman authored May 26, 2010
  
  00eec5ea
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