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orca

This repository contains all the required files to run ioChem-BD software using Docker.

Python classes to manage input generation or analysis of ORCA output files.

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.

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