Molecular dynamics (MD)

Layer 1 — Physicsin the Computational Physics subtree

Numerical integration of Newton's equations for a many-atom system under a prescribed force field (Lennard-Jones, AMBER, CHARMM). Produces equilibrium and transport observables by time-averaging.

Related concepts

Newton's second law (F=ma)
Runge-Kutta methods
N-body simulation
Machine-learning potentials (NNP, GAP)

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