Commits · 18fb6efc72129002c580a270ef9755e7d56d4f6c · tsoc / openmm

10 Jul, 2012 2 commits
- Implemented mixed precision mode · 18fb6efc
  Peter Eastman authored Jul 10, 2012
  
  18fb6efc
- Set default cache configuration for the context · 76716f1c
  Peter Eastman authored Jul 10, 2012
  
  76716f1c
06 Jul, 2012 1 commit
- Optimizations to new CUDA platform · 2bb875b0
  Peter Eastman authored Jul 06, 2012
  
  2bb875b0
03 Jul, 2012 2 commits
- New CUDA platform works on Windows · ca7fd533
  Peter Eastman authored Jul 03, 2012
  
  ca7fd533
- Fixed bugs when using double precision · cf112a25
  Peter Eastman authored Jul 03, 2012
  
  cf112a25
02 Jul, 2012 1 commit
- Changed number of nonbonded thread blocks to improve performance · dac874af
  Peter Eastman authored Jul 02, 2012
  
  dac874af
28 Jun, 2012 5 commits
- Use the __popc intrinsic for counting bits · c77af6e9
  Peter Eastman authored Jun 28, 2012
  
  c77af6e9
- Optimization: use mapped memory to communicate when CCMA is converged · f0c2e89c
  Peter Eastman authored Jun 28, 2012
  
  f0c2e89c
- Default to not building RPMD-OpenCL if OpenCL could not be found · a42431fd
  Peter Eastman authored Jun 28, 2012
  
  a42431fd
- Merged lots of kernels into fewer files to reduce compilation time · 1afb079f
  Peter Eastman authored Jun 28, 2012
  
  1afb079f
- Fixed more destructor order errors · bcf95386
  Peter Eastman authored Jun 28, 2012
  
  bcf95386
27 Jun, 2012 3 commits
- Fixed errors in which destructors were executed in the wrong order · 9353e464
  Peter Eastman authored Jun 27, 2012
  
  9353e464
- Minor cleanup and bug fixes · 0a850783
  Peter Eastman authored Jun 27, 2012
  
  0a850783
- Continuing to implement new CUDA platform: CustomGBForce · f6346776
  Peter Eastman authored Jun 27, 2012
  
  f6346776
25 Jun, 2012 1 commit
- Fixed compilation error · 5feaa943
  Peter Eastman authored Jun 25, 2012
  
  5feaa943
23 Jun, 2012 1 commit
- Fixed errors under Intel OpenCL · f0454a4b
  Peter Eastman authored Jun 23, 2012
  
  f0454a4b
22 Jun, 2012 1 commit
- Continuing to implement new CUDA platform: checkpointing, parallelization across multiple devices · 387008ce
  Peter Eastman authored Jun 22, 2012
  
  387008ce
21 Jun, 2012 1 commit
- Continuing to implement new CUDA platform: GBSAOBCForce · 17ae3aae
  Peter Eastman authored Jun 21, 2012
  
  17ae3aae
20 Jun, 2012 5 commits
- Fixed compilation errors · e2fc86ab
  Peter Eastman authored Jun 20, 2012
  
  e2fc86ab
- Bug fixes and additional test cases · fe589755
  Peter Eastman authored Jun 20, 2012
  
  fe589755
- Made the identification of temporary files directory more robust · 16f43ede
  Peter Eastman authored Jun 20, 2012
  
  16f43ede
- Continuing to implement new CUDA platform: CustomNonbondedForce, CustomHbondForce, CustomIntegrator · bd22eada
  Peter Eastman authored Jun 20, 2012
  
  bd22eada
- Added AmoebaMultipoleForce::getSystemMultipoleMoments() to get system... · 8eb6850d
  Mark Friedrichs authored Jun 20, 2012
```
Added AmoebaMultipoleForce::getSystemMultipoleMoments() to get system multipole moments; based on TINKER subroutine moments()
```
  8eb6850d
19 Jun, 2012 2 commits
- Fixed exception in Modeller.addSolvent() · dfdffc7e
  Peter Eastman authored Jun 19, 2012
  
  dfdffc7e
- Continuing to implement new CUDA platform: virtual sites · bf1f6f32
  Peter Eastman authored Jun 19, 2012
  
  bf1f6f32
18 Jun, 2012 3 commits
- Continuing to implement new CUDA platform: AndersenThermostat, MonteCarloBarostat, CMMotionRemover · 6e842d8c
  Peter Eastman authored Jun 18, 2012
  
  6e842d8c
- Modeller.delete() will delete a chain or residue if all the residues/atoms it contains are deleted · c962c2dd
  Peter Eastman authored Jun 18, 2012
  
  c962c2dd
- Return dimensionless quantities as numbers, not Quantities with unit=dimensionless. · 15a68e22
  Peter Eastman authored Jun 18, 2012
  
  15a68e22
16 Jun, 2012 1 commit

Continuing to implement new CUDA platform: constraints, LangevinIntegrator,... · ecbbf442

Peter Eastman authored Jun 16, 2012

Continuing to implement new CUDA platform: constraints, LangevinIntegrator, BrownianIntegrator, VariableLangevinIntegrator, VariableVerletIntegrator

ecbbf442

15 Jun, 2012 4 commits
- Turn off logging · 03cc3523
  Mark Friedrichs authored Jun 15, 2012
  
  03cc3523
- Added code to calculate electrostatic potential given vector of grid points · e79b262b
  Mark Friedrichs authored Jun 15, 2012
  
  e79b262b
- Fixed compilation errors on Windows · 70ba177d
  Peter Eastman authored Jun 15, 2012
  
  70ba177d
- Continuing to implement new CUDA platform: NonbondedForce · 86aacbd8
  Peter Eastman authored Jun 15, 2012
  
  86aacbd8
12 Jun, 2012 1 commit

Continuing to implement new CUDA platform: CustomBondForce, CustomAngleForce,... · eb64fa2f

Peter Eastman authored Jun 12, 2012

Continuing to implement new CUDA platform: CustomBondForce, CustomAngleForce, CustomTorsionForce, CustomExternalForce, CustomCompoundBondForce

eb64fa2f

11 Jun, 2012 2 commits
- 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
- Fixed error when multiple CustomCompoundBondForces are added to a system · e09b1088
  Peter Eastman authored Jun 11, 2012
  
  e09b1088
08 Jun, 2012 2 commits
- Continuing to implement new CUDA platform: HarmonicAngleForce,... · 00c4b747
  Peter Eastman authored Jun 08, 2012
```
Continuing to implement new CUDA platform: HarmonicAngleForce, PeriodicTorsionForce, RBTorsionForce, CMAPTorsionForce
```
  00c4b747
- Continuing to implement new CUDA platform: HarmonicBondForce and VerletIntegrator · 6e434a02
  Peter Eastman authored Jun 08, 2012
  
  6e434a02
07 Jun, 2012 2 commits
- Continuing to implement new CUDA platform · 1f0ec7b5
  Peter Eastman authored Jun 07, 2012
  
  1f0ec7b5
- Implemented updateParametersInContext() for five more Force classes · 99cebd08
  Peter Eastman authored Jun 07, 2012
  
  99cebd08