Video 1 of 3
Water formation from H₂ + O₂
Hydrogen and oxygen molecules collide, their bonds break, and the atoms recombine into water. The simulation shows the rearrangement that the balanced equation hides.
2 H₂ + O₂ → 2 H₂O
The app
What is FAMPLE Molecular Dynamics?
FAMPLE Molecular Dynamics simulates chemical reactions by computing interatomic forces and propagating atomic trajectories according to Newton’s laws of motion.
By allowing bonds to dynamically form and break during a simulation, FAMPLE goes beyond basic vibrational dynamics to map real reaction mechanisms. Users can observe reactant approaches, bond cleavage, and product formation in real time, making it a powerful tool for teaching chemistry and building physical intuition.
How it works
From starting molecules to products
Set up the system
Place the reactant molecules in the simulation box with their atoms, bonds and starting positions.
Compute forces
At each time step the app evaluates the forces every atom feels from its neighbours.
Integrate motion
Positions and velocities are advanced in tiny femtosecond-scale steps, producing a trajectory.
Watch the reaction
Bonds break and form as atoms collide, and the trajectory is rendered as an animation you can follow.
Videos
Reactions simulated with FAMPLE Molecular Dynamics
Three reactions, each run as a molecular dynamics simulation.
Video 2 of 3
Diels-Alder reaction
A conjugated diene and a dienophile join in a [4+2] cycloaddition. Two new carbon–carbon sigma bonds form in one concerted step, closing a six-membered ring.
diene + dienophile → cyclohexene ring
Video 3 of 3
Lactide from two lactic acid molecules
Two lactic acid molecules condense into lactide, a cyclic diester, releasing water. Lactide is the monomer used to make polylactic acid (PLA), a common biodegradable plastic.
2 C₃H₆O₃ → C₆H₈O₄ + 2 H₂O