IGMPlot website

IGMPlot - A code using either promolecular or QM density with IGM-δg index for detecting and plotting interactions.

IGMPlot home

Independent Gradient Model Plot

By using IGMPlot you can identify and quantify molecular interactions over a broad range: from non-covalent to covalent bonding, through metal coordination. This tool can be helpful for interpretation accessible to a wide community of chemists (organic, inorganic chemistry, including transition metal complexes and reaction mechanisms). It allows you for: IGMPlot is a free open-source program. From a practical perspective, an attractive feature of the IGM approach is to provide an automatic workflow delivering properties that provides chemists with a visual and quantitative understanding of interactions. Although IGMPlot relies on the ED topology, no topological analysis is required and an IGM analysis can be achieved with little preparation

The IGM-δg approach relies on the new definition of a non-interacting system in term of ED contragradience (“ED clash” between two sources). More precisely, the new descriptor, δg, represents locally the difference between a virtual upper limit of the ED gradient (∇ρIGM) representing a non-interacting system and the true ED gradient (∇ρ). An attractive feature of the new IGM methodology is to provide an uncoupling scheme that automatically extracts the signature of interactions between two given fragments (δginter), or inside these fragments (δgintra), or between two atoms (δgpair).

Feedback : please feel free to report errors, omissions, corrections in IGMPlot code or in the supporting documentation.

Note : a GPU accelerated version of NCI (cuNCI) has been written by our group and be can downloaded here.