"Molecular dynamics (MD) is a computer simulation method for analyzing the physical movements of atoms and molecules."
Simulation of the motion and behavior of molecules over time.
"The atoms and molecules are allowed to interact for a fixed period of time, giving a view of the dynamic 'evolution' of the system."
"The trajectories of atoms and molecules are determined by numerically solving Newton's equations of motion for a system of interacting particles."
"Forces between the particles and their potential energies are often calculated using interatomic potentials or molecular mechanical force fields."
"The method is applied mostly in chemical physics, materials science, and biophysics."
"Because molecular systems typically consist of a vast number of particles, it is impossible to determine the properties of such complex systems analytically; MD simulation circumvents this problem by using numerical methods."
"Long MD simulations are mathematically ill-conditioned, generating cumulative errors in numerical integration."
"The cumulative errors in numerical integration can be minimized with proper selection of algorithms and parameters, but not eliminated."
"For systems that obey the ergodic hypothesis, the evolution of one molecular dynamics simulation may be used to determine the macroscopic thermodynamic properties of the system."
"The time averages of an ergodic system correspond to microcanonical ensemble averages."
"MD has also been termed 'statistical mechanics by numbers'."
"MD [provides] insight into molecular motion on an atomic scale."
"The objective of MD simulations is to observe the physical movements and interactions of atoms and molecules."
"MD simulation circumvents [the problem of determining complex system properties] by using numerical methods."
"MD is applied in chemical physics, materials science, and biophysics to gain insights into molecular behavior."
"Trajectories of atoms and molecules are determined by numerically solving Newton's equations of motion."
"Cumulative errors in numerical integration can be minimized with proper selection of algorithms and parameters."
"MD simulation allows atoms and molecules to interact for a fixed period of time."
"Forces between the particles and their potential energies are often calculated using interatomic potentials or molecular mechanical force fields."
"MD is primarily applied in chemical physics, materials science, and biophysics."