Vibrational Analysis

JMD.jl can calculate harmonic vibrational frequencies and eigenvectors. It is also possible to use a velocity autocorrelation function (VACF) on dynamics simulations to get vibrational spectra.

Harmonic Frequencies

using JMD

bdys = readSystem("water.xyz")

freqs, vects = getHarmonicFreqs(TIP4Pf(), bdys)

freqs will be a vector of complex numbers, and vects a matrix of floats. Each column in vects is the eigenvector associated with a frequency in freqs. This means vects[:,1]1 is the eigenvector with frequency freqs[1].

VACF