Tutorials

To make it easier for users to get started with IGMPlot software, we have provided comprehensive tutorials based on simple practical cases.

Understanding and using the IGM approach
This document is devoted to present the main features of the program. Please refer to the online IGMPlot documentation to get more information about all possibilities.

After the introductory water dimer example, the practical cases addressed here are independent so that you can process them separately.

Prior to the tutorial, you will need to:

• Install and run IGMPlot (http://igmplot.univ-reims.fr)
• Install and run a graphical plotting program like GNUPLOT to generate 2D-plot from multi-column text files (http://www.gnuplot.info)
• Install and run VMD (https://www.ks.uiuc.edu/Research/vmd/) to generate 3D-isosurface graphical representations
• Edit and save text files

For each tutorial, the molecular description of the studied systems is supplied in an archive. You can access the necessary files by downloading this archive. Once downloaded, place it in a convenient location and extract its contents. Then, follow the instructions of the tutorial.

It is strongly advised to read the Introduction section and the theoretical background before starting.

The following examples were made with the facilities provided by the computational center “CRIANN” in France (region of Normandie) (https://www.criann.fr).

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I. Introduction and theoretical background

II. Iconic example: the water dimer

III. Copper complex

IV. Quantifying intramolecular π-stacking

V. Bond strength and Pair Density Asymmetry

VI. Ligand … Protein interactions

VII. Critical point search

VIII. Inductive attractive electronic effect