Commits · 4e1e1b1162036a617d6ecadd5e218a799e0ecc6b · tsoc / openmm

11 Oct, 2010 1 commit
- Custom functions are now represented by natural splines · 4e1e1b11
  Peter Eastman authored Oct 11, 2010
  
  4e1e1b11
09 Oct, 2010 2 commits
- Continuing efforts to fix compilation errors under Windows · 06a98e93
  Peter Eastman authored Oct 09, 2010
  
  06a98e93
- Cutoffs/PBC for Vdw force · b8e12104
  Mark Friedrichs authored Oct 09, 2010
  
  b8e12104
07 Oct, 2010 1 commit
- Hopefully fixed compilation errors on Windows · 45b0302d
  Peter Eastman authored Oct 07, 2010
  
  45b0302d
01 Oct, 2010 1 commit
- Revised molecule identification by Cuda platform to allow plugins to specify molecule structure · 640d8f0a
  Peter Eastman authored Oct 01, 2010
  
  640d8f0a
29 Sep, 2010 1 commit
- More cleanup for Windows compilation · 3cae6a22
  Mark Friedrichs authored Sep 29, 2010
  
  3cae6a22
10 Sep, 2010 1 commit
- Minor optimizations to PME · 3763b76b
  Peter Eastman authored Sep 10, 2010
  
  3763b76b
03 Sep, 2010 1 commit
- Simplified PME code, eliminating an unnecessary kernel. · acb46362
  Peter Eastman authored Sep 03, 2010
  
  acb46362
02 Sep, 2010 1 commit
- Fixed a bug that caused a crash on Fermi. · 42cbcb89
  Peter Eastman authored Sep 02, 2010
  
  42cbcb89
01 Sep, 2010 1 commit
- Cuda platform was updating velocities incorrectly on the first time step · 9f4bd981
  Peter Eastman authored Sep 01, 2010
  
  9f4bd981
31 Aug, 2010 1 commit
- Use double precision when available to increase integration accuracy · 7c1846a8
  Peter Eastman authored Aug 31, 2010
  
  7c1846a8
28 Aug, 2010 1 commit
- AndersenThermostat works correctly with constraints (see bug 1319) · d9941f47
  Peter Eastman authored Aug 28, 2010
  
  d9941f47
26 Aug, 2010 1 commit
- Removed some debugging code that accidentally got left in · f981842a
  Peter Eastman authored Aug 26, 2010
  
  f981842a
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
23 Aug, 2010 1 commit
- Finished changes to reduce memory use for large systems · 839f9a81
  Peter Eastman authored Aug 23, 2010
  
  839f9a81
20 Aug, 2010 1 commit
- Continuing changes to reduce memory use for large systems · a8fe9cea
  Peter Eastman authored Aug 20, 2010
  
  a8fe9cea
19 Aug, 2010 2 commits
- Fixed a bug in identifying molecule groups · b0d2357c
  Peter Eastman authored Aug 19, 2010
  
  b0d2357c
- Continuing changes to reduce memory use for large systems · 22078b69
  Peter Eastman authored Aug 19, 2010
  
  22078b69
18 Aug, 2010 2 commits
- Improved selection of the fastest device · 4025e9af
  Peter Eastman authored Aug 18, 2010
  
  4025e9af
- Beginning of changes to reduce memory use for large systems · 9a4e2b02
  Peter Eastman authored Aug 18, 2010
  
  9a4e2b02
12 Aug, 2010 2 commits
- Minor bug fix · 960c22af
  Peter Eastman authored Aug 12, 2010
  
  960c22af
- 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
06 Aug, 2010 1 commit
- Allow building 64 bit binaries on OS X · a924f45c
  Peter Eastman authored Aug 06, 2010
  
  a924f45c
29 Jul, 2010 1 commit
- Fixed error when evaluating a tabulated function exactly at its end · b1232a0f
  Peter Eastman authored Jul 29, 2010
  
  b1232a0f
28 Jul, 2010 2 commits
- Fixed error in previous checkin · 59e00d79
  Peter Eastman authored Jul 28, 2010
  
  59e00d79
- Timo's changes to more accurately select the fastest device · df5654ef
  Peter Eastman authored Jul 28, 2010
  
  df5654ef
23 Jul, 2010 1 commit
- Optimization for ATI: replaced if's with predication · 98b09e6f
  Peter Eastman authored Jul 23, 2010
  
  98b09e6f
21 Jul, 2010 4 commits
- Simplified reference code for accumulating energies · 5003591d
  Peter Eastman authored Jul 21, 2010
  
  5003591d
- Replaced a few more divisions by RECIP() · b8c624fa
  Peter Eastman authored Jul 21, 2010
  
  b8c624fa
- Minor optimization: replaced a few divisions by RECIP() calls · 43d61cd1
  Peter Eastman authored Jul 21, 2010
  
  43d61cd1
- Deleted lots of obsolete debugging code from the reference platform · b5858a8e
  Peter Eastman authored Jul 21, 2010
  
  b5858a8e
20 Jul, 2010 2 commits
- Use native_exp and native_log when they are sufficiently accurate · c87cee06
  Peter Eastman authored Jul 20, 2010
  
  c87cee06
- Created CUDA implementation of CMAPTorsionForce · 2a313e48
  Peter Eastman authored Jul 20, 2010
  
  2a313e48
19 Jul, 2010 3 commits
- Created OpenCL implementation of CMAPTorsionForce · 258fd0f1
  Peter Eastman authored Jul 19, 2010
  
  258fd0f1
- Fixed incorrect fix for Windows compilation problems · 7ee0076d
  Peter Eastman authored Jul 19, 2010
  
  7ee0076d
- Various MSVC build issues: · 593d359c
  Christopher Bruns authored Jul 19, 2010
```
  sqrt of an integer is ambiguous
  methods declared to return a value must return a value
```
  593d359c
17 Jul, 2010 1 commit
- Implemented CMAPTorsionForce, including reference implementation · cf36f2e6
  Peter Eastman authored Jul 17, 2010
  
  cf36f2e6
13 Jul, 2010 1 commit
- LocalEnergyMinimizer works with constraints. Also added Context::applyConstraints(). · 56f05a6c
  Peter Eastman authored Jul 13, 2010
  
  56f05a6c
08 Jul, 2010 1 commit
- Fixed bug that caused some interactions to be incorrectly excluded from Born sum · 1b56ffd8
  Peter Eastman authored Jul 08, 2010
  
  1b56ffd8
07 Jul, 2010 1 commit
- Workaround for bug in Nvidia's handling of constant memory · 1e37d91b
  Peter Eastman authored Jul 07, 2010
  
  1e37d91b