MD Engine

A molecular-dynamics trajectory is a conserved ensemble and a list of what the potential actually allowed.

Atomistic simulation is too easily consumed as animation. Radial distributions, mean-square displacements and ensemble drift are rebuilt later, in a different script, with a temperature that no longer matches the run.

The Mimesis MD engine (in design) will keep potential, ensemble, thermostat and the measured trajectory on one session. RDF, MSD and energy drift will be native products. Unphysical heating, a broken barostat, or a potential that cannot bind the declared chemistry will be refused rather than rendered. Rare-event sampling and production AIMD remain specialist codes; this engine is the inspectable first trajectory.

What it does

• Intended: ensemble, potential and thermostat as first-class objects
• Intended: RDF, MSD and energy conservation as native figures
• Intended: refusals for unphysical heating and undeclared chemistry
• In design — datasets are not accepted yet