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MobCal-MPI 2.0.3

MobCal-MPI is a parallelized version of the widely-used MobCal suite, designed for calculating ion mobilities and collision cross sections (2.0).

Fortran code Compilation Instructions

Detailed compilation instructions on high-performance computing (HPC) and standalone Unix platforms are provided in the MobCal-MPI 2.0.1 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.

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

Changes in v2.0.3

  • Modified submission procedure. File names for input and output are now taken directly from command line arguments, not from an external file. Example:

    ./MobCal_MPI_203.exe Acetaminophen.mfj Acetaminophen.mout

Changes in v2.0.2

  • Fixed a bug in the Fortran source code impacting compilation via OneAPI.
  • Added update funtionality to the MobCal-MPI GUI, informing users of when updates are pushed to GitHub.
  • Fixed minor bugs within the GUI.
  • Updated Sections 3.1, 3.2, and 3.3 of the MobCal-MPI manual to describe the above changes.

Changes in v2.0.1

The latest release, v2.0.1, builds upon its predecessor by incorporating two-temperature theory (2TT) to accurately compute ion mobilities and CCSs at arbitrary field strengths. It addresses fixes to the GUI and some compilation errors. The release also includes a detailed manual covering the GUI's functionality, compiling the MobCal-MPI Fortran code on various Unix platforms, and an Appendix providing a step-by-step tutorial on calculating an ion's CCS from scratch.

Version 2.0.0

  • Implementation of two-temperature theory (2TT) within the MobCal-MPI framework.
  • Empirical correction to 2TT to rectify systematic deviations between calculated and experimental high-field mobilities.
  • Updated methodology for evaluating uncertainty in CCS calculated from the trajectory method.
  • Changed the nature of the grid for ion-neutral relative velocities sampling from weighted spacing to linear spacing.
  • Fixed a bug where the temperature for weighting the N2 rotational orientations was fixed at 500 K instead of being determined at Tbath.

For a comprehensive description the updates included with v2.0.0, refer to the accompanying manuscript: Analyst 2023, 148 (14), 3257–3273.

Contact Information

Questions, comments, or concerns? Feel free to reach out via email or GitHub Issues: