I've put together a test-set for the GROMACS molecular dynamics package for benchmarking processors (and memory subsystems to some extent) since this interests me.

This test runs a series of molecular dynamics simulations using the GROMACS MD package. This benchmark is capable of running on multiple cores by using the MPICH2 library, and is similar in configuration to the SMP GROMACS cores (FahCore_a1) used by the Folding@home distributed computing project.
The test-set includes 4 molecules that can be simulated, and the tests can be run in single or multiprocessor modes.

The molecular-dynamics test suite runs 4 tests from the md-gromacs test-set at present. 2 single and 2 multiprocessor.

* This version still appears to have a bug in its result parsing. Sometimes the parser doesn't read (or doesn't actually get passed) the results. The tests run 3 times each, so even with this bug you should at least get 1 result back.
* The software used requires a fortran compiler. I'm not sure how to add that the the prerequisites of the tests.

Link to v0.1 of this test-set/suite: http://fire-salamander.co.uk/pts-tes...cs-0.1.tar.bz2