Tutorials and scripts for several computational chemistry tools
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Software tutorials for computational chemistry, data analysis and visualization.
Python scripts for chemical file conversion and manipulation.
Cross-platform powerful molecular editor and visualization application.
Chemical toolbox to search, convert, analyze, or store data from molecular modeling, chemistry, solid-state materials, biochemistry, or related areas.
A general purpose classical simulation package that can be used for the simulation of molecules in gases, fluids, zeolites, metal-organic frameworks, carbon nanotubes and external fields.
Charge equilibration method for crystal structures.
PACKMOL creates an initial point for molecular dynamics simulations by packing molecules in defined regions of space.
Large-scale Atomic/Molecular Massively Parallel Simulator (LAMMPS) is a molecular dynamics program from Sandia National Laboratories.
A Program for the de Novo Structure-Based Design of Molecular Receptors with Binding Sites that Complement Metal Ion Guests
The Atomic Simulation Environment (ASE) is a set of tools and Python modules for setting up, manipulating, running, visualizing and analyzing atomistic simulations.
Visualization tutorials and example scripts can be found in visualization page.
Super easy to use, amazing plot digitizer to read data from plot images.