Commits · 82554f1562fbb86199d1794b2ab07ca3c2b971cf · tsoc / openmm

06 Feb, 2010 1 commit
- Increased the tolerance on two tests that started failing when we switched the... · 82554f15
  Peter Eastman authored Feb 06, 2010
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Increased the tolerance on two tests that started failing when we switched the reference platform to double precision
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  82554f15
13 Jan, 2010 1 commit
- cudaThreadExit() was not being called, which caused failures on some platforms · a163706b
  Peter Eastman authored Jan 13, 2010
  
  a163706b
11 Dec, 2009 1 commit

Use a consistent (and more accurate) value for electric constant everywhere. ... · 042ab1aa

Peter Eastman authored Dec 11, 2009

Use a consistent (and more accurate) value for electric constant everywhere.  Also cleaned up handling of constants and units in various places.

042ab1aa

08 Oct, 2009 1 commit
- Bug fix · fe144750
  Peter Eastman authored Oct 08, 2009
  
  fe144750
21 Sep, 2009 1 commit
- New tests for Ewald and PME on both Reference and Cuda platforms. · 68ef42c0
  Rossen Apostolov authored Sep 21, 2009
  
  68ef42c0
12 Sep, 2009 1 commit
- Periodic box size is specified by System rather than NonbondedForce · 15811b7c
  Peter Eastman authored Sep 12, 2009
  
  15811b7c
19 Aug, 2009 1 commit
- Fixed a bug in identifying molecules · 64be7b68
  Peter Eastman authored Aug 19, 2009
  
  64be7b68
11 Aug, 2009 1 commit
- Implemented CUDA calculation for Ewald energy · 12737efd
  Peter Eastman authored Aug 11, 2009
  
  12737efd
14 Jul, 2009 2 commits
- 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
02 Jul, 2009 1 commit
- Automatically select Ewald parameters based on error tolerance · 83d57922
  Peter Eastman authored Jul 02, 2009
  
  83d57922
15 May, 2009 1 commit
- Completed Cuda implementation of Ewald method · fe1e6ffa
  Rossen Apostolov authored May 15, 2009
  
  fe1e6ffa
04 May, 2009 1 commit
- Eliminated some Windows build warnings. · 1775e497
  Michael Sherman authored May 04, 2009
  
  1775e497
21 Apr, 2009 1 commit
- Moved header files into an openmm subdirectory · 644cc275
  Peter Eastman authored Apr 21, 2009
  
  644cc275
17 Apr, 2009 2 commits
- Modified the API for lots of classes so that the number of... · 64493da6
  Peter Eastman authored Apr 17, 2009
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Modified the API for lots of classes so that the number of particles/bonds/etc. need not be specified in the constructor.
```
  64493da6
- Redesigned the API for specifying exclusions and 1-4 interactions. · 29e3fa57
  Peter Eastman authored Apr 17, 2009
  
  29e3fa57
08 Apr, 2009 1 commit
- Enhancements to CUDAStream to reduce the risk of bugs and make debugging easier · 306d99e8
  Peter Eastman authored Apr 08, 2009
  
  306d99e8
24 Mar, 2009 1 commit
- Keep atom coordinates in the first periodic cell to maintain precision. · 389563ef
  Peter Eastman authored Mar 24, 2009
  
  389563ef
10 Mar, 2009 1 commit
- Implemented finer grained neighbor list. Also various minor optimizations. · e04283fe
  Peter Eastman authored Mar 10, 2009
  
  e04283fe
19 Feb, 2009 1 commit
- Checked in explicit solvent implementation for Cuda platform (cutoffs,... · df4b64cb
  Peter Eastman authored Feb 19, 2009
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Checked in explicit solvent implementation for Cuda platform (cutoffs, periodic boundary conditions, SETTLE)
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  df4b64cb
22 Oct, 2008 2 commits
- Renamed "atoms" to "particles" · 62c4fd53
  Peter Eastman authored Oct 22, 2008
  
  62c4fd53
- Split StandardMMForceField into separate classes for each force term. · ad75a390
  Peter Eastman authored Oct 22, 2008
  
  ad75a390
21 Oct, 2008 1 commit
- Periodic box size is specified with box vectors instead of widths · 8078c417
  Peter Eastman authored Oct 21, 2008
  
  8078c417
16 Oct, 2008 1 commit

Changed how kernels get initialized. StandardMMForceField now has you set the... · a138663d

Peter Eastman authored Oct 16, 2008

Changed how kernels get initialized.  StandardMMForceField now has you set the 1-4 interactions explicitly.  CMMotionRemover allows the removal frequency to be set.

a138663d

11 Oct, 2008 1 commit
- Incorporating Cuda code into OpenMM · 5c4a033f
  Peter Eastman authored Oct 11, 2008
  
  5c4a033f
18 Jul, 2008 1 commit
- Implemented cutoffs for 1-4 nonbonded interactions · 9cea4582
  Peter Eastman authored Jul 18, 2008
  
  9cea4582
12 Jul, 2008 1 commit
- Implemented cutoffs and periodic boundary conditions for reference platform · f189c547
  Peter Eastman authored Jul 12, 2008
  
  f189c547
22 Apr, 2008 1 commit
- Continuing to implement ReferencePlatform (kernels for StandardMMForceField are done). · 2a530882
  Peter Eastman authored Apr 22, 2008
  
  2a530882