clarriba@iupui.edu

+1 (203) 503-8995

Download links

 

Windows 64

Version 1.08d (New LJ Parameters)(INTERFACE FIXED)

Linux 64

Version 1.06 for Linux (New LJ Parameters)

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

 

 

Larribolainterface