Commits · 3ea5387250417c8c3117a2da79069dc2a6600ef2 · tsoc / openmm

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 4 commits
- Changed a few method signatures to make them easier to wrap · fa2c4192
  Peter Eastman authored Jul 10, 2009
  
  fa2c4192
- Created VariableLangevinIntegrator · 952cfb5f
  Peter Eastman authored Jul 10, 2009
  
  952cfb5f
- Fixed some MSVC conversion warnings and moved method-local inclusion of pme.h... · 4cde8c54
  Michael Sherman authored Jul 10, 2009
```
Fixed some MSVC conversion warnings and moved method-local inclusion of pme.h up to start of LJ file -- it wouldn't compile when included locally due to attempt to match extern binding with anonymous struct type.
```
  4cde8c54
- Fix some MSVC compiler warnings and a bug in the MSVC case for getDefaultPluginsDirectory(). · e391509f
  Michael Sherman authored Jul 10, 2009
  
  e391509f
09 Jul, 2009 2 commits
- Set flag set for static compile of OpenMMCuda on Windows (cudpp references in *cu files) · de099a02
  Mark Friedrichs authored Jul 09, 2009
  
  de099a02
- Set flag set for static compile of OpenMMCuda on Windows (cudpp references in *cu files) · 4890b56f
  Mark Friedrichs authored Jul 09, 2009
  
  4890b56f
08 Jul, 2009 1 commit
- Implemented VariableVerletIntegrator::stepTo() · 3adfe31f
  Peter Eastman authored Jul 08, 2009
  
  3adfe31f
07 Jul, 2009 4 commits
- Changed to a public domain license for the fftpack files · 63539a8b
  Rossen Apostolov authored Jul 07, 2009
  
  63539a8b
- No commit message · 2669ec5d
  Rossen Apostolov authored Jul 07, 2009
```
No commit message
```
  2669ec5d
- Changed to BSD license for the fftpack files · 8469bd0e
  Rossen Apostolov authored Jul 07, 2009
  
  8469bd0e
- Implemented the PME method in the reference platform. · c66dd5a3
  Rossen Apostolov authored Jul 07, 2009
  
  c66dd5a3
02 Jul, 2009 2 commits
- Bug fix to selection of Ewald parameters · a5f8fb35
  Peter Eastman authored Jul 02, 2009
  
  a5f8fb35
- Automatically select Ewald parameters based on error tolerance · 83d57922
  Peter Eastman authored Jul 02, 2009
  
  83d57922
01 Jul, 2009 1 commit
- Optimizations to Ewald summation · 9eb02774
  Peter Eastman authored Jul 01, 2009
  
  9eb02774
30 Jun, 2009 3 commits
- Optimizations to Ewald summation (in progress) · 705ec545
  Peter Eastman authored Jun 30, 2009
  
  705ec545
- Cleaned up a few details of the Ewald code · 530e4ea0
  Peter Eastman authored Jun 30, 2009
  
  530e4ea0
- Fixed CUDA implementation of O(n^3/2) Ewald · 96f3680d
  Peter Eastman authored Jun 30, 2009
  
  96f3680d
29 Jun, 2009 1 commit
- Optimization to variable Verlet integrator · 38e8a8b4
  Peter Eastman authored Jun 29, 2009
  
  38e8a8b4
27 Jun, 2009 1 commit
- Another file that got deleted by Subversion · 9acf1009
  Peter Eastman authored Jun 27, 2009
  
  9acf1009
26 Jun, 2009 2 commits
- A change that should have been part of the last commit, but was deleted by Subversion · b002cf1f
  Peter Eastman authored Jun 26, 2009
  
  b002cf1f
- Created CUDA implementation of VariableVerletIntegrator · a1b2fd30
  Peter Eastman authored Jun 26, 2009
  
  a1b2fd30