02 Jun 15:07

ee2e228

MobCal-MPI 2.0.3 Latest

Latest

Modified submission process from external file to exclusively command-line for ease of compatibility w/ batch submission and created DOI for citation purposes.

Assets 2

22 Jan 19:49

ChristianIeritano

v2.0.2

466e0da

v2.0.2

Fixed bug on line 2255
if(myrank.eq.0)then
should be
if(imyrank.eq.0) then

Assets 3

27 Oct 14:25

ChristianIeritano

v2.0.1

13a1ff6

MobCal-MPI 2.0.1

Parallelization of the commonly used MobCal suite to calculate ion mobilities and collision cross sections (2.0).

Changes in v2.0.1

The latest release of MobCal-MPI (v2.0) expands on its predecessor by implementing two-temperature theory to accurately compute ion mobilities and CCSs at arbitrary field strengths. v2.0.1 addresses fixes to the GUI and some compilation errors. v2.0.1 also includes a manual that details the accompanying GUI's functionality, how to compile the MobCal-MPI fortran code on various Unix platforms, and an Appendix that offers a step-by-step tutorial on how to calculate an ion's CCS from the ground up.

A summary of the changes from v1.2 to v 2.0.1 are included below:

Implementation of two-temperature theory (2TT) within the MobCal-MPI framework
Implementation of an empirical correction to 2TT, thus correcting systematic deviations between calculated and experimental high-field mobilities
Updated the methodology for evaluating uncertainty in the CCS calculated from the trajectory method
Changed the nature of the grid in which ion-neutral relative velocities are sampled during the simulation of collision dynamics from a weighted spacing to a linear spacing.
Fixed a bug where the temperature in which N2 rotational orientations were weighted was fixed at 500 K rather than set to the user-defined temperature.

For a full description of each change, we direct users to the manuscript accompanying MobCal-MPI 2.0.

Analyst 2023, 148 (14), 3257–3273. https://doi.org/10.1039/D3AN00545C.

Changes in v1.2

This release of MobCal-MPI (v 1.2) is equipped with a Python-based Graphical User Interface (GUI) for:

Conversion of Gaussian output files (.log) into MobCal-MPI input files (.mfj)
Calculation of Boltzmann weights of isomer populations for the generation of Boltzmann-weighted CCSs
Extraction of CCSs from MobCal-MPI output files (.mout)
Multiple temperatures can now be specified in a single .mfj input file
The reporting of CCS now occurs at the end of each .mout file in a formatted table