- 10 Jul, 2009 4 commits
-
-
Peter Eastman authored
-
Peter Eastman authored
-
Michael Sherman authored
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.
-
Michael Sherman authored
-
- 09 Jul, 2009 2 commits
-
-
Mark Friedrichs authored
-
Mark Friedrichs authored
-
- 08 Jul, 2009 1 commit
-
-
Peter Eastman authored
-
- 07 Jul, 2009 4 commits
-
-
Rossen Apostolov authored
-
Rossen Apostolov authored
No commit message
-
Rossen Apostolov authored
-
Rossen Apostolov authored
-
- 02 Jul, 2009 2 commits
-
-
Peter Eastman authored
-
Peter Eastman authored
-
- 01 Jul, 2009 1 commit
-
-
Peter Eastman authored
-
- 30 Jun, 2009 3 commits
-
-
Peter Eastman authored
-
Peter Eastman authored
-
Peter Eastman authored
-
- 29 Jun, 2009 1 commit
-
-
Peter Eastman authored
-
- 27 Jun, 2009 1 commit
-
-
Peter Eastman authored
-
- 26 Jun, 2009 3 commits
-
-
Peter Eastman authored
-
Peter Eastman authored
-
Mark Friedrichs authored
Fixed getTime() calls in _openMMBrookInterface() Based on Sherm's suggestions: changed '#ifdef WIN32' to '#ifdef WIN32 _MSC_VER; reordered include files so that system files after OpenMM files all include files should be C++ files now (as opposed to C files (<math.h> -> <cmath>
-
- 25 Jun, 2009 2 commits
-
-
Peter Eastman authored
-
Michael Sherman authored
- MingW, where "WIN32" is set by CMake but the compiler is not Microsoft's (should use _MSC_VER) in that case, and - in gcc 4.4 which is fussy about some issues that earlier versions were silent about, such as passing a string constant to a "char*" rather than a "const char*". I also fixed a syntax error in CMakeLists that showed up in the OpenMM workshop for some unknown reason. Brook is not currently building correctly; I think it has not yet been fully converted to the getTime() interface needed for variable step integrators.
-
- 24 Jun, 2009 1 commit
-
-
Peter Eastman authored
-
- 23 Jun, 2009 2 commits
-
-
Peter Eastman authored
-
Peter Eastman authored
-
- 19 Jun, 2009 1 commit
-
-
Mark Friedrichs authored
-
- 18 Jun, 2009 3 commits
-
-
Peter Eastman authored
-
Mark Friedrichs authored
-
Peter Eastman authored
-
- 17 Jun, 2009 1 commit
-
-
Michael Sherman authored
-
- 16 Jun, 2009 2 commits
-
-
Peter Eastman authored
-
Peter Eastman authored
-
- 13 Jun, 2009 1 commit
-
-
Mark Friedrichs authored
In calcForces() kReduceBornSumAndForces kernel is not needed since Born radii/Obc chain term now calculated prior to calculation of forces Modified kCalculateObcGbsaBornSum kernel loop to match that in kCalculateCDLJObcGbsaForces1; Born sums are zero w/o mods
-
- 12 Jun, 2009 1 commit
-
-
Peter Eastman authored
-
- 11 Jun, 2009 2 commits
-
-
Peter Eastman authored
-
Peter Eastman authored
Optimization to constraint algorithm: skip the last iteration as soon as we see that all constraints have converged.
-
- 04 Jun, 2009 1 commit
-
-
Peter Eastman authored
-
- 03 Jun, 2009 1 commit
-
-
Peter Eastman authored
-