Commits · 8480944dccc1b9484236c02f13be33a8c547f1fe · tsoc / openmm

14 Aug, 2009 1 commit
- Bug fixes to Ewald summation · 8480944d
  Peter Eastman authored Aug 14, 2009
  
  8480944d
12 Aug, 2009 4 commits
- Lots of new optimizations in ParsedExpression.optimize(). Also optimized CUDA... · e5c065df
  Peter Eastman authored Aug 12, 2009
```
Lots of new optimizations in ParsedExpression.optimize().  Also optimized CUDA evaluation of expressions.
```
  e5c065df
- Optimizations to CustomNonbondedForce · 41bc0b2d
  Peter Eastman authored Aug 12, 2009
  
  41bc0b2d
- Bug fix · 76fd2d1f
  Peter Eastman authored Aug 12, 2009
  
  76fd2d1f
- Added Ewald test (same as Cuda version) · 4e141906
  Mark Friedrichs authored Aug 12, 2009
  
  4e141906
11 Aug, 2009 4 commits
- Implemented CUDA calculation for Ewald energy · 12737efd
  Peter Eastman authored Aug 11, 2009
  
  12737efd
- Completed CUDA implementation of CustomNonbondedForce · 78c26f71
  Peter Eastman authored Aug 11, 2009
  
  78c26f71
- Missing addition sign for 14LJ energy (nonbondedMethod == NO_CUTOFF) · 47d2fa76
  Mark Friedrichs authored Aug 11, 2009
  
  47d2fa76
- Continuing CUDA implementation of CustomNonbondedForce · a3464898
  Peter Eastman authored Aug 11, 2009
  
  a3464898
10 Aug, 2009 2 commits
- Fixed error simulating very large systems (see bug 896) · 673b555b
  Peter Eastman authored Aug 10, 2009
  
  673b555b
- Improved numerical precision of SETTLE · 571d6625
  Peter Eastman authored Aug 10, 2009
  
  571d6625
08 Aug, 2009 1 commit
- Simplified and optimized calculation of energies · 0541e749
  Peter Eastman authored Aug 08, 2009
  
  0541e749
07 Aug, 2009 3 commits
- Continuing CUDA implementation of CustomNonbondedForce · a534f1b2
  Peter Eastman authored Aug 07, 2009
  
  a534f1b2
- All energies existing in Preview Release 3 now run on the GPU, new Ewald... · fdc7cc07
  Kai Kohlhoff authored Aug 07, 2009
```
All energies existing in Preview Release 3 now run on the GPU, new Ewald energy terms still use Reference implementation
```
  fdc7cc07
- Fixed a bug · 559cf7c6
  Peter Eastman authored Aug 07, 2009
  
  559cf7c6
06 Aug, 2009 2 commits
- Fixed mamory leak caused by missing pme_destroy call in the PME reference implementation. · 3bcccc3d
  Pall Szilard authored Aug 06, 2009
  
  3bcccc3d
- Began CUDA implementation of CustomNonbondedForce · c9bf6eee
  Peter Eastman authored Aug 06, 2009
  
  c9bf6eee
03 Aug, 2009 3 commits
- Converted some constants from doubles to floats · 364130a5
  Peter Eastman authored Aug 03, 2009
  
  364130a5
- Fixed some memory errors found by Valgrind · 021236b2
  Peter Eastman authored Aug 03, 2009
  
  021236b2
- Global parameters defined by CustomNonbondedForce can have default values · d099819a
  Peter Eastman authored Aug 03, 2009
  
  d099819a
31 Jul, 2009 1 commit

Forced computation of dot product used in computing angles to be done in... · 195a36fe

Mark Friedrichs authored Jul 31, 2009

Forced computation of dot product used in computing angles to be done in double precision; acos() is very steep for angles near pi and single precison was giving disagreement w/ corresponding Gromacs values (discrepancies of the order of ~1.0)

195a36fe

30 Jul, 2009 2 commits
- Fixed some compilation and Valgrind warnings · 9d0684dd
  Peter Eastman authored Jul 30, 2009
  
  9d0684dd
- CustomNonbondedForce supports named parameters, global parameters, more flexible combining rules · dad22074
  Peter Eastman authored Jul 30, 2009
  
  dad22074
29 Jul, 2009 2 commits
- Changed default for CudaUseBlockingSync property to true. · 24977299
  Peter Eastman authored Jul 29, 2009
  
  24977299
- Created CustomNonbondedForce, including reference implementation. · a63645c0
  Peter Eastman authored Jul 29, 2009
  
  a63645c0
28 Jul, 2009 1 commit
- Created a CudaPlatform property for specifying whether CUDA should sync or... · f48b8860
  Peter Eastman authored Jul 28, 2009
```
Created a CudaPlatform property for specifying whether CUDA should sync or spin loop while waiting for results
```
  f48b8860
25 Jul, 2009 2 commits
- Fixed a memory leak · 20cdc7c2
  Peter Eastman authored Jul 25, 2009
  
  20cdc7c2
- Fixed a memory leak · 836cb6ca
  Peter Eastman authored Jul 25, 2009
  
  836cb6ca
23 Jul, 2009 1 commit
- Added notes regarding Gbsa OBC calculation for future generations · 6f67100a
  Mark Friedrichs authored Jul 23, 2009
  
  6f67100a
17 Jul, 2009 3 commits
- Created CUDA implementation of VariableLangevinIntegrator · bc00090d
  Peter Eastman authored Jul 17, 2009
  
  bc00090d
- Combined the Ewald and PME routines into a single one and added calculation of vdW interactions. · 68e02e80
  Rossen Apostolov authored Jul 17, 2009
  
  68e02e80
- Avoid setting the device multiple times · 351f6455
  Peter Eastman authored Jul 17, 2009
  
  351f6455
16 Jul, 2009 2 commits
- Fixed an error in the reference implementation of VariableLangevinIntegrator · bb2c5f84
  Peter Eastman authored Jul 16, 2009
  
  bb2c5f84
- Created API for platform-specific properties. CudaPlatform has a property for setting the device. · d147fc2c
  Peter Eastman authored Jul 16, 2009
  
  d147fc2c
15 Jul, 2009 1 commit
- Eliminate some double->float warnings in VC++. · 310d2602
  Michael Sherman authored Jul 15, 2009
  
  310d2602
14 Jul, 2009 4 commits
- Fixed bug in CUDA VariableVerletIntegrator · e9af706b
  Peter Eastman authored Jul 14, 2009
  
  e9af706b
- Renamed OpenMMContext to Context · a4020466
  Peter Eastman authored Jul 14, 2009
  
  a4020466
- Allow the user to specify the reaction field dielectric constant · 95b8dbd6
  Peter Eastman authored Jul 14, 2009
  
  95b8dbd6
- Fixed bugs in AndersenThermostat and CMMotionRemover · e06e0ea7
  Peter Eastman authored Jul 14, 2009
  
  e06e0ea7
10 Jul, 2009 1 commit
- Changed a few method signatures to make them easier to wrap · fa2c4192
  Peter Eastman authored Jul 10, 2009
  
  fa2c4192