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Software suite for simulating Collision-Induced-Dissociation(CID) of non-covalent clusters in soft-ionisation mass spectrometry

The distinction between available software programs for simulating CID processes and this program is that this is a statistical method that uses M3C software with CREST and AutoMeKin to reduce the computational expense of simulating these processes in the scale of supramolecular level systems.

For now the code is implemented by typing in command line

python3 Integration1.py

Requirements:

Before running this code, please install:

  1. pypackmol
  2. CREST (with xtb and xtbiff)
  3. M3C software
  4. AutoMeKin

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