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Avogadro libraries provide 3D rendering, visualization, analysis and data processing useful in computational chemistry, molecular modeling, bioinformatics, materials science, and related areas.
Avogadro is an advanced molecular editor designed for cross-platform use in computational chemistry, molecular modeling, bioinformatics, materials science, and related areas.
Molecular Dynamics Simulation of Water-Methanol Mixture to determine physical properties like self-diffusion coefficient, density and shear viscosity for a system consisting of 216 molecules of water and 216 molecules of methanol
A simple script written in Python to calculate bond lengths, BLA value (Bond Length Alternation), center of masses (CoM), distances between center of masses and bond angles of the given molecules, starting from a standard .xyz molecular geometry file.
Various pretty, at least in my eyes, pictures I constructed using GIMP and other pieces of open-source software. The only exception are the skeletal structures which were drawn using MarvinSketch and the finishing touches were made using Inkscape.
Script to convert Gaussian ZMatrix to Topas format ZMatrix. This way u can create rigid bodies in Avogadro, save it as Gaussian ZMatrix and then load it into Topas thanks to this script
A novel mathematical relation connecting Avogadro's number (Nₐ) with π, e, and integers — inspired by P.A.M. Dirac's spirit of playing with fundamental constants.