Glossary

ACF

Autocorrelation function. A measure of the correlation of a signal with itself at different time lags.

LAMMPS

Large-scale atomic/molecular massively parallel simulator. A software package for simulating molecular dynamics. See https://www.lammps.org/

MD

Molecular dynamics. A computational method used to simulate the physical movements of atoms and molecules.

NpT

Isothermal-isobaric ensemble. A statistical ensemble that represents a system in thermal equilibrium with a heat bath at constant temperature (T), pressure (p), and number of particles (N).

NVE

Microcanonical ensemble. A statistical ensemble that represents a closed system with fixed energy (E), volume (V), and number of particles (N).

NVT

Canonical ensemble. A statistical ensemble that represents a system in thermal equilibrium with a heat bath at constant temperature (T), volume (V), and number of particles (N).

Uncertainty

An estimate of the standard deviation of a result if the analysis would have been repeated many times with independent inputs. This is also known as the standard error.

PSD

Power spectral density. A measure of the power of a signal as a function of frequency. The Fourier transform of the autocorrelation function.