Commits · 94a151b1d972c56fb88b3a38a5eb5f54a3870f21 · tsoc / openmm · GitLab

01 Jun, 2010 2 commits
- Fixed a problem with numerical precision that sometimes prevented SHAKE clusters being recognized · 94a151b1
  Peter Eastman authored Jun 01, 2010
  
  94a151b1
- Fixed compilation error under Linux · 9e83ef09
  Peter Eastman authored Jun 01, 2010
  
  9e83ef09
29 May, 2010 1 commit
- Minor change to FindCUDA.cmake needed so it could be used with the NML plugin · 5f2e5b2e
  Peter Eastman authored May 29, 2010
  
  5f2e5b2e
26 May, 2010 1 commit
- Fixed a field that was not getting initialized · 00eec5ea
  Peter Eastman authored May 26, 2010
  
  00eec5ea
25 May, 2010 1 commit
- Bug fixes to CustomGBForce · bc025a7b
  Peter Eastman authored May 25, 2010
  
  bc025a7b
22 May, 2010 1 commit
- Fixed some compilation warnings · 729bcde9
  Peter Eastman authored May 22, 2010
  
  729bcde9
21 May, 2010 7 commits
- Prevent custom forces from trying to use more shared memory than is available · 117436ed
  Peter Eastman authored May 21, 2010
  
  117436ed
- Added a missing initializer to CudaApplyMonteCarloBarostatKernel · 2d681361
  Peter Eastman authored May 21, 2010
  
  2d681361
- Fixed compilation error on some OpenCL implementations · 5d4ff603
  Peter Eastman authored May 21, 2010
  
  5d4ff603
- Fix to inadvertent checkin · e1a1a3a9
  Mark Friedrichs authored May 21, 2010
  
  e1a1a3a9
- Fixed compilation error under Windows · ad2aebce
  Peter Eastman authored May 21, 2010
  
  ad2aebce
- Fix to inadvertent checkin · 4130dac8
  Mark Friedrichs authored May 21, 2010
  
  4130dac8
- Update · 62cf5c93
  Mark Friedrichs authored May 21, 2010
  
  62cf5c93
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
15 May, 2010 1 commit
- Created CUDA implementation of MonteCarloBarostat · 607f2b6a
  Peter Eastman authored May 15, 2010
  
  607f2b6a
14 May, 2010 1 commit
- Fixed problems in MonteCarloBarostat and created OpenCL implementation · 70ca43ad
  Peter Eastman authored May 14, 2010
  
  70ca43ad
12 May, 2010 2 commits
- Created MonteCarloBarostat, including reference implementation · 1b99afd7
  Peter Eastman authored May 12, 2010
  
  1b99afd7
- Removed checks for implicit solvent parameter settings · 475b8fac
  Mark Friedrichs authored May 12, 2010
  
  475b8fac
10 May, 2010 2 commits
- 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
- getSpeed() returns 50 for OpenCL platform · 625180a6
  Peter Eastman authored May 10, 2010
  
  625180a6
07 May, 2010 4 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
- Commnet out TestCudaUsingParameterFile · 149c6ec6
  Mark Friedrichs authored May 07, 2010
  
  149c6ec6
- GB/VI grid integration test · e539969d
  Mark Friedrichs authored May 07, 2010
```
Allow parameter specification of platforms to be compared
```
  e539969d
06 May, 2010 5 commits
- 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
- Factor of 1/(4*pi*eps0) does not belong in GB/VI nonpolar term · ba23b627
  Mark Friedrichs authored May 06, 2010
  
  ba23b627
- Previous mod was a mistake -- the factor 1/(4*pi*eps0) does not belong in the tau term · 47171144
  Mark Friedrichs authored May 06, 2010
  
  47171144
- Previous mod was a mistake -- the factor 1/(4*pi*eps0) does not belong in the tau term · 6aa03ec8
  Mark Friedrichs authored May 06, 2010
  
  6aa03ec8
- Previous mod was a mistake -- the factor 1/(4*pi*eps0) does not belong in the tau term · 2053e2dd
  Mark Friedrichs authored May 06, 2010
  
  2053e2dd
05 May, 2010 9 commits
- Include missing factor of 138.93548 (1/4*pi*epsilon0) in nonpolar energy expression · 5196c351
  Mark Friedrichs authored May 05, 2010
  
  5196c351
- Include missing factor of 138.93548 (1/4*pi*epsilon0) in nonpolar energy expression: · 1ae5a332
  Mark Friedrichs authored May 05, 2010
  
  1ae5a332
- Added include to get TestReferenceCustomGBForce to compile on Windows. · 0094d14b
  Christopher Bruns authored May 05, 2010
  
  0094d14b
- 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
- nonpolar tau was missing factor of 138.935485 · 57e0e7e5
  Mark Friedrichs authored May 05, 2010
  
  57e0e7e5
- Added GB/VI test caes · 35be4eb2
  Mark Friedrichs authored May 05, 2010
  
  35be4eb2
- Added OPENMM_EXPORT to various OpenCL platform headers · 89870651
  Peter Eastman authored May 05, 2010
  
  89870651
- CustomGBForce allows single-particle values to depend on position · 43e6e68c
  Peter Eastman authored May 05, 2010
  
  43e6e68c
- Updated to latest version of cl.hpp · 74ef687d
  Peter Eastman authored May 05, 2010
  
  74ef687d
04 May, 2010 2 commits
- Reverted the changes from revision 2214, which triggered a bug in the ATI compiler · a8ceded2
  Peter Eastman authored May 04, 2010
  
  a8ceded2
- Fixed bug in computing chain rule terms for CustomGBForce · 1763a764
  Peter Eastman authored May 04, 2010
  
  1763a764