Molecular Dynamics FAMPLE

Fran Ample

About this app

Molecular Dynamics FAMPLE simulates molecular systems and chemical reactions using learning potentials trained on high-level quantum chemistry data.

Build a set of molecules, press Run MD, and watch what happens. FAMPLE computes the interatomic forces and moves every atom according to Newton's laws of motion. Bonds form and break during the simulation, so you can follow a real reaction mechanism: reactants approaching, bonds breaking and products forming, in real time.

It is a powerful tool for teaching chemistry and building physical intuition.

BUILD YOUR SYSTEM
• Pick atoms from the element bar: H, C, N, O, F, P, S, Cl, Br, I, B, Si, Li and Na
• Add, delete, push and move atoms directly in the 3D view
• Add hydrogens automatically with Add H
• Set the total charge of the system
• Paste coordinates in XYZ format, or show the XYZ of your current structure
• Start from ready-made examples

RUN THE SIMULATION
• Relax: optimize the geometry of your structure
• Run MD: start the molecular dynamics simulation
• Temperature slider: heat the system so atoms move faster and bonds break and form more easily
• Closed box: keep the atoms inside a simulation box and adjust its length in Å
• Follow the live readout of energy (eV), simulation time (ps) and temperature (K)
• Undo, redo and clear at any time

LEARN
• Watch tutorial videos from inside the app with Learn from videos
• See classic reactions simulated step by step, such as water formation from H₂ + O₂, the Diels-Alder reaction and lactide formation from two lactic acid molecules

PRIVACY
FAMPLE Molecular Dynamics does not collect, store or share any user or device data. No account is needed, and there are no ads, analytics or tracking.

Learn more and watch the videos at https://www.fample-molecular-dynamics.com

Developed by Dr. Francisco Ample.