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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.

A Python DevOps tool. CLI/Library to generate documentation from your python projects. Spend more time developing and less pleasing management.

Technical solution description for 1st & 2nd part applications

Auto-generate a table of contents for a markdown file using this command-line program.