IMoS v. 1.10c

WARNING! ALWAYS MAKE SURE THAT YOUR LJTABLE.XLSX IS CORRECT. SOME PREVIOUS VERSIONS CAME WITH AN INCORRECT LJ TABLE FOR N2. YOU CAN DOWNLOAD THE CORRECT VERSION HERE AND SUBSTITUTE IT FOR THE ONE YOU HAVE AT ANY TIME

Lennard Jones table (in Chrome: Right click and “save link as”)

CHROME HAS DISABLED DIRECT DOWNLOADS. TO SAVE THE FILES, RIGHT CLICK ON THE FILE AND CHOOSE “SAVE LINK AS”

1. PARALLELIZED USER INTERFACE
2. 60 PAGE MANUAL WITH EXAMPLES
3. MAY BE INSTALLED AS A WINDOWS OR MAC APP. KEEPS THE NON-INTERFACE VERSION AS WELL. LINUX, MAC AND WINDOWS AVAILABLE.
4. WITH 1.10b, YOU HAVE THE OPTION TO SUBMIT BATCHES OF FILES THROUGH WORKHORSE AND WORKMULE SUBROUTINES (SEE MANUAL FOR EXAMPLES). PROVIDES A SUMMARY FILE.
5. YOU CAN NOW OPTIMIZE YOUR OWN LENNARD-JONES POTENTIALS AND RUN MULTIPLE TEMPERATURES AT ONCE (SEE MANUAL).
6. IT COMES WITH SPEED.EXE THAT TRANSFORMS GAUSSIAN TXT OUTPUTS INTO EXCEL FILES.
7. IF MORE HELP IS NEEDED , PLEASE EMAIL AUTHOR. ALL OTHER VERSIONS ARE DEPRECATED AND SHOULD NOT BE USED.

Download links

IMoS 1.10c Windows 64 (in Chrome: Right click and “save link as”)
Version 1.10 files only

IMoS 1.10c Windows 64 APPLICATION VERSION(in Chrome: Right click and “save link as”)
Version 1.10 installed as a Windows Application. Changing the Installation Folder to something more practical is recommended.

IMoS 1.10c Mac 64 (in Chrome: Right click and “save link as”)
Version 1.10 files only

IMoS 1.10c Linux 64 (in Chrome: Right click and “save link as”)
Version 1.10 for Linux

Matlab MCR
Matlab Compiler Runtime

ParsIMoS

ParsIMoS is a free software (Apache open-source licensed) for high-throughput input conversion for theoretical CCS prediction calculations using IMoS. ParsIMoS allows for the rapid and efficient conversion of different MM, MD, and DFT calculation outputs into IMoS input files. ParsIMoS is especially thought out, with pre-encoded settings, for converting MobCal input and Gaussian output files to IMoS input files in its EXCEL format. ParsIMoS is capable of parsing multiple calculation outputs at the same time (with batch capability) to individual IMoS input files. It also allows converting outputs containing multiple structures (e.g. extracted from molecular dynamics simulations) into a single IMoS input file. ParsIMoS is coded as cross-platform software (.exe for Windows 64-bit, .app for MacOS and a Unix executable file) in Lazarus v.1.6.2 (Free Pascal) with graphical user interface. ParsIMoS is property of De Pauw’s Lab at University of Liège. Please visit their website for more details and ways to cite ParsIMoS.

Sanibel Slides IMoS (Online PPT Below)
Sanibel Slides for IMoS Tutorial, St. Petersburg,  FL Jan 26th 2018

tar.gz Sanibel Slides and small # of basis example Avogadro/Gaussian/Firefly/Mobcal (Mike Bartberger)
tar.gz Sanibel Slides and big # of basis example Avogadro/Gaussian/Firefly/Mobcal (Mike Bartberger)

zip Sanibel Slides Avogadro/Gaussian/Firefly/Mobcal (Mike Bartberger)
Sanibel Files and slides for Avogadro/Gaussian/Firefly/Mobcal Lunch & Learn, St. Petersburg,  FL Jan 26th 2018, courtesy of Mike Bartberger