Sumukh Shankar Sharadaprasad

I am currently working on a Python-based topological charge equilibration model for quick charge generation, as an extension of my in-depth practical. Obtaining partial atomic charges for a molecule is usually a time-consuming process, but I use a topological charge equilibration model (TopoQEq) to obtain charges on the fly. The model is fitted to DFT-generated charges, so the predicted charges are in good agreement with DFT-generated charges.