Q

QM

https://selcraft.readthedocs.io/en/latest/

The program computes theoretical CID mass spectra. To do so, it takes a molecule in XYZ format, optimizes its geometry, calculates its normal modes and frequencies, samples those normal modes within a microcanonical approach, creates initial condition files for a given number of trajectories, runs those trajectories using Born-Oppenheimer molecular dynamics, and analyzes the results as a Collision Induced Dissociation mass spectrum.