What is GROMACS?

A molecular dynamics package mainly designed for simulations of proteins, lipids, and nucleic acids. GROMACS is one of the fastest and most popular software packages available, and can run on central processing units (CPUs) and graphics processing units (GPUs). It is free, open-source software released under the GNU Lesser General Public License (LGPL).

GROMACS is very fast due to algorithmic and processor-specific optimizing, typically running 3-10 times faster than many simulation programs. GROMACS is operated via the command-line interface, and can use files for input and output. It contains a script to convert molecular coordinates from Protein Data Bank (PDB) files into the formats it uses internally. Once a configuration file for the simulation of several molecules (possibly including solvent) has been created, the simulation run (which can be time consuming) produces a trajectory file, describing the movements of the atoms over time. That file can then be analyzed or visualized with several supplied tools.

Is it for us?

Although seems very professional, I can't seem to find how to implement it with UNITY. You probably can use GROMACS to simulate the movement of a molecule and send the result back to unity (AKA using it remotely, not integrated), in this case it will work. I did however see that it is possible to view Multiple Different Molecules(as we need 2) so it is useful to us. If we can find a way to integrate the package into unity, we can focus our project on UI and convenience, since the GROMACS program uses command line to generate its files. We can make it much more user friendly, and still get the results from there.