Peter Eastman
f198f53ffb
Removed obsolete comments about energy not being computed on the GPU
2011-09-27 22:08:29 +00:00
Peter Eastman
2b1b486c68
Added the enforcePeriodicBox flag to the C and Fortran wrappers
2011-06-17 22:45:29 +00:00
Peter Eastman
bcc6216dd0
Periodic box dimensions can be changed in the middle of a simulation
2010-05-07 20:48:48 +00:00
Peter Eastman
15811b7c56
Periodic box size is specified by System rather than NonbondedForce
2009-09-12 00:46:43 +00:00
Peter Eastman
a17524632a
Fixed errors and warnings under Windows
2009-08-18 19:04:59 +00:00
Michael Sherman
8c94556b40
Added SigmaPerVdwRadius and VdwRadiusPerSigma and removed bootleg declarations from examples.
2009-07-15 16:55:47 +00:00
Peter Eastman
a402046652
Renamed OpenMMContext to Context
2009-07-14 21:46:06 +00:00
Michael Sherman
0fcada2687
Now works with Intel Fortran if you know the right incantations for linking.
2009-06-27 00:11:44 +00:00
Michael Sherman
c5329db534
Fixed some portability problems that show up in
...
- 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.
2009-06-25 05:03:24 +00:00
Michael Sherman
35f0c21c83
Reorganized the HelloWaterBox example to look like a clone of the HelloEthane example.
2009-06-18 03:41:56 +00:00
Christopher Bruns
a9947670d0
Use either bond constraints or harmonic stretch, but not both, in HelloWaterBox.cpp
2009-06-17 17:38:20 +00:00
Peter Eastman
7cbeb2891f
Added some missing imports in examples
2009-06-11 22:02:54 +00:00
Christopher Bruns
28a5f81b54
Use AndersenThermostat instead of LangevinIntegrator for thermostat in HelloWaterBox.cpp
2009-06-10 16:07:00 +00:00
Christopher Bruns
f7523187e7
Created water box example in C++
2009-06-09 22:48:51 +00:00
