Commits · 2b475dd3013ddbde5f72c3f9aff85b83eebfa24d · tsoc / openmm

01 Feb, 2011 1 commit
- Test case was crashing if the neighbor list needed to be resized · 6f4944e0
  Peter Eastman authored Feb 01, 2011
  
  6f4944e0
28 Oct, 2010 1 commit
- Fixed test cases that were overly strict · d28df828
  Peter Eastman authored Oct 28, 2010
  
  d28df828
11 Oct, 2010 1 commit
- Custom functions are now represented by natural splines · 4e1e1b11
  Peter Eastman authored Oct 11, 2010
  
  4e1e1b11
28 Aug, 2010 1 commit
- AndersenThermostat works correctly with constraints (see bug 1319) · d9941f47
  Peter Eastman authored Aug 28, 2010
  
  d9941f47
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 1 commit
- Continuing changes to reduce memory use for large systems · 22078b69
  Peter Eastman authored Aug 19, 2010
  
  22078b69
19 Jul, 2010 1 commit
- Created OpenCL implementation of CMAPTorsionForce · 258fd0f1
  Peter Eastman authored Jul 19, 2010
  
  258fd0f1
13 Jul, 2010 1 commit
- LocalEnergyMinimizer works with constraints. Also added Context::applyConstraints(). · 56f05a6c
  Peter Eastman authored Jul 13, 2010
  
  56f05a6c
07 Jul, 2010 1 commit
- Reduced size of PME grid, since it was being made unnecessarily large for the requested accuracy. · 3bcd80b3
  Peter Eastman authored Jul 07, 2010
  
  3bcd80b3
21 Jun, 2010 1 commit
- Long range dispersion correction is enabled by default · dd1a959b
  Peter Eastman authored Jun 21, 2010
  
  dd1a959b
18 Jun, 2010 1 commit
- Implemented long range dispersion correction · 5228a07e
  Peter Eastman authored Jun 18, 2010
  
  5228a07e
16 Jun, 2010 1 commit
- Modified the algorithm for adjusting the step size of MonteCarloBarostat (see bug 1213) · 41fa177a
  Peter Eastman authored Jun 16, 2010
  
  41fa177a
12 Jun, 2010 1 commit
- Fixed same pressure unit conversion error in MonteCarloBarostatImpl.cpp that... · edafaced
  John Chodera authored Jun 12, 2010
```
Fixed same pressure unit conversion error in MonteCarloBarostatImpl.cpp that occurs in tests.  Tests now pass.
```
  edafaced
09 Jun, 2010 1 commit
- Fixed bugs in CustomGBForce · ba2503b5
  Peter Eastman authored Jun 09, 2010
  
  ba2503b5
07 Jun, 2010 1 commit
- Fixed compilation error on Windows · 803af89b
  Peter Eastman authored Jun 07, 2010
  
  803af89b
03 Jun, 2010 1 commit
- Made Ewald test cases run slightly faster · 4fd3493a
  Peter Eastman authored Jun 03, 2010
  
  4fd3493a
02 Jun, 2010 2 commits
- Added test cases to verify that CustomTorsionForce returns the angle in the right range · d84d9098
  Peter Eastman authored Jun 02, 2010
  
  d84d9098
- Fixed bugs related to exclusions in CustomGBForce · 1ace7814
  Peter Eastman authored Jun 02, 2010
  
  1ace7814
01 Jun, 2010 3 commits
- Removed files that were accidentally checked in · e4187c0f
  Peter Eastman authored Jun 01, 2010
  
  e4187c0f
- Allow multiple buffers to be cleared by a single kernel, improving performance on small systems. · ef8a3447
  Peter Eastman authored Jun 01, 2010
  
  ef8a3447
- Fixed compilation error under Linux · 9e83ef09
  Peter Eastman authored Jun 01, 2010
  
  9e83ef09
25 May, 2010 1 commit
- Bug fixes to CustomGBForce · bc025a7b
  Peter Eastman authored May 25, 2010
  
  bc025a7b
21 May, 2010 1 commit
- Fixed compilation error under Windows · ad2aebce
  Peter Eastman authored May 21, 2010
  
  ad2aebce
17 May, 2010 1 commit
- Restructured API for periodic box size so it is now queried from State rather than Context · 87542608
  Peter Eastman authored May 17, 2010
  
  87542608
14 May, 2010 1 commit
- Fixed problems in MonteCarloBarostat and created OpenCL implementation · 70ca43ad
  Peter Eastman authored May 14, 2010
  
  70ca43ad
10 May, 2010 1 commit
- Moved SFMT into libraries folder, and restructured it to allow multiple... · b06fc4a7
  Peter Eastman authored May 10, 2010
```
Moved SFMT into libraries folder, and restructured it to allow multiple independent random number generators
```
  b06fc4a7
07 May, 2010 2 commits
- Expanded test cases for CustomGBForce · c742d7ff
  Peter Eastman authored May 07, 2010
  
  c742d7ff
- Periodic box dimensions can be changed in the middle of a simulation · bcc6216d
  Peter Eastman authored May 07, 2010
  
  bcc6216d
06 May, 2010 1 commit
- Add gpu sniffing program to OpenCL platform cmake configuration process, · 7d91c6e7
  Christopher Bruns authored May 06, 2010
```
to avoid running OpenCL tests on build machines with OpenCL installed, but no GPU.
```
  7d91c6e7
05 May, 2010 2 commits
- Turn on default building of OpenCL plugin for all platforms. · f2ad92a4
  Christopher Bruns authored May 05, 2010
```
Unify FindOpenCL.cmake files to one location, under cmake_modules.
Other changes to permit building with nvidia opencl on Windows.
```
  f2ad92a4
- CustomGBForce allows single-particle values to depend on position · 43e6e68c
  Peter Eastman authored May 05, 2010
  
  43e6e68c
04 May, 2010 1 commit
- Fixed bug in computing chain rule terms for CustomGBForce · 1763a764
  Peter Eastman authored May 04, 2010
  
  1763a764
16 Apr, 2010 1 commit
- min(), max(), and abs() can appear in expressions · a5e272e2
  Peter Eastman authored Apr 16, 2010
  
  a5e272e2
14 Apr, 2010 2 commits
- OpenCL version of CustomHbondForce now supports exclusions · e706d710
  Peter Eastman authored Apr 14, 2010
  
  e706d710
- OpenCL version of CustomHbondForce is now complete (except for exclusions) · 6ba9a156
  Peter Eastman authored Apr 14, 2010
  
  6ba9a156
01 Apr, 2010 1 commit

All platforms now handle nonbonded exceptions in a consistent way (they ignore... · b97ff259

Peter Eastman authored Apr 01, 2010

All platforms now handle nonbonded exceptions in a consistent way (they ignore cutoffs and periodic boundary conditions).  Also started OpenCL implementation of CustomHbondForce.

b97ff259

30 Mar, 2010 1 commit
- Fixed bug processing exclusions with Ewald (bug 1085) · 7482534e
  Peter Eastman authored Mar 30, 2010
  
  7482534e
04 Mar, 2010 1 commit
- Bug fixes · 00b5aa4d
  Peter Eastman authored Mar 04, 2010
  
  00b5aa4d
11 Feb, 2010 1 commit
- Test cases which may occasionally fail say so in the error message. · 16ea7c75
  Peter Eastman authored Feb 11, 2010
  
  16ea7c75