Parallelization of the commonly used MobCal suite to calculate ion mobilities and collision cross sections (v1.2). For full documentation, see the MobCal-MPI user guide.
This release of MobCal-MPI (v 1.2) is equipped with a Python-based Graphical User Interface (GUI) for:
1.Conversion of Gaussian output files (.log) into MobCal-MPI input files (.mfj)
2.Calculation of Boltzmann weights of isomer populations for the generation of Boltzmann-weighted CCSs
3.Extraction of CCSs from MobCal-MPI output files (.mout)
4.Multiple temperatures can now be specified in a single .mfj input file
5.The reporting of CCS now occurs at the end of each .mout file in a formatted table
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