MobCal-MPI
June 19, 2026 · View on GitHub
MobCal-MPI is a parallelized version of the widely-used MobCal suite developed by the Jarrold group, further modified to use atom-specific interaction potentials and two-temperature theory for efficient and accurate calculation of ion mobilities and collision cross sections. The 'X' module (MobCal-MPI-X) integrates with CREST and ORCA quantum-chemical calculation packages to automate the CCS calculation process.
MobCal-MPI is free for academic use. We only ask that you cite its corresponding publications:
Analyst 2023, 148 (14), 3257–3273.
Fortran code Compilation Instructions
Detailed compilation instructions on high-performance computing (HPC) and standalone Unix platforms are provided in the MobCal-MPI manual. For the convenience of users who do not have access to HPC architecture, we have also provided a Quick Guide for installing Intel OneAPI and the associate mpiifort compiler to local Unix systems.
Automated CCS calculations (MobCal-MPI-X)
Details to follow. Stay tuned.
GUI
A GUI is provided to streamline the creation and analysis of MobCal-MPI files. Detailed documentation is provided in the manual, although for users who desire a QuickStart workflow, the GUI requires the following prerequisites to load:
- Python 3.12+: Download and install from Python Downloads.
- GitHub Desktop: Download from GitHub Desktop. Please install Git to the default location and add to PATH if prompted to do so. A GitHub account is not required for installation.
- Git: Download from Git SCM. Please install Git to the default location and add to PATH if prompted to do so. A GitHub account is not required for installation.
- OpenBabel 2.4.1: Download and install from sourceforge to the default location and add the download location to your system's PATH.
- SDF2XYZ2SDF: Download and install from sourceforge to the default location and add the download location to your system's PATH.
The GUI also requires several Python packages. Install them using the following command in your command prompt:
pip install numpy pyqt6 scipy matplotlib gitpython
Once installed, the GUI can be run using your preferred Python environment.
Contact Information
Questions, comments, or concerns? Feel free to reach out via email or GitHub Issues: