Molecular Dynamics
A computer simulation method for analyzing the physical movements of atoms and molecules by numerically integrating Newton's equations of motion.
Governing formula
m_i d²r_i/dt² = F_i = -∇_i V(r₁, r₂, ..., r_N)
SI unit
Atomic Trajectory Simulation
In depth
Interatomic forces are derived from empirical potentials or quantum ab-initio calculations. Time integration algorithms (like Verlet or leapfrog) update positions and velocities at femtosecond time steps.
Examples in the real world
Simulating protein folding, lipid membrane dynamics, and nanomaterial fracture mechanics.