Molecular Dynamics

A computational method that simulates the movements of atoms and molecules over time.

Key Equations

Lennard-Jones Potential (LJ)

$$V(r)=4ϵ\left[(\frac{\sigma }{r}{)}^{12}-(\frac{\sigma }{r}{)}^6\right]$$

• $V$: Intermolecular potential between the two atoms or molecules.
• $ϵ$: The well depth and a measure of how strongly the two particles attract each other.
• $\sigma$: The distance at which the intermolecular potential between the two particles is zero. $\sigma$ gives a measurement of how close two nonbonding particles can get and is thus referred to as the van der Waals radius. It is equal to one-half of the internuclear distance between nonbonding particles.
• $r$: The distance of separation between both particles (measured from the center of one particle to the center of the other particle).