GROMACS 2018.8 demonstration (SPC water, 3 nm cubic box).
Unpack into a clean directory. With GROMACS installed, run: sh run.sh
Inputs: water-template.top and three MDP files. Coordinates are built from the
GROMACS spc216.gro solvent template. If needed, set GMX to the GROMACS executable.
Reference outputs include the original input box, final coordinates, trajectory,
energy file and verification summaries from one run. The fixed-volume run is a
workflow example. It does not establish equilibration or converged observables.
