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TraSo

Project information

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.

EMTCCM TCCM md QM ms orca terachem qmmm

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GNU General Public License v3.0 or later

Created on

June 17, 2023

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