GROMACS is a versatile and high-performance toolkit for molecular simulations, and extensively used both in biomolecular and materials sciences.

The precompiled binary distributions come with threads support for efficient parallelization on multi-core workstations, but if you want to use large-scale MPI parallelization you will need to build from source on the target system due to MPI library compatibility issues.

If you have problems, you can find lots of documentation at http://www.gromacs.org. You can also post to the mailing lists, but considering these are very high volume it might be a good idea to use the archive search functionality on the website first.