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
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.
A simple Computational Chemistry 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 and bonds, starting from a standard .xyz geometry file.
Building and optimization of molecular structures using Avogadro software.
Turns Avogadro result tables to sciolyff
Documentation and development website for Avogadro2
A Rust library for accessing a collection of mathematical and cryptographic constants 🦀
Avogadro is an advanced molecular editor designed for cross-platform use in computational chemistry, molecular modeling, bioinformatics, materials science, and related areas.
Avogadro libraries provide 3D rendering, visualization, analysis and data processing useful in computational chemistry, molecular modeling, bioinformatics, materials science, and related areas.
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