Fri May 22 2009
Some notes about the GROMACS Fedora package:
- In order to prevent name clashes with other software, all
binaries have been renamed to start with g_ . For instance
grompp is now g_grompp and mdrun is now g_mdrun.
- All binaries are available in single and dual precision.
The binaries with the _d suffix are double precision versions.
For instance g_mdrun is single precision and g_mdrun_d is double
- MPI enabled binaries are in gromacs-mpi. These contain, too,
both single and double precision versions. Single precision
versions have _mpi suffix, double precisin versions _mpi_d suffix.
For instance g_mdrun_mpi and g_mdrun_mpi_d.
- Debug versions are available of all libraries and binaries with the
_debug suffix. For instance the debug version of g_mdrun_mpi_d is
g_mdrun_mpi_d_debug. The debug versions have been compiled without assembly
loops, so they are much slower than the normal versions.