Chemistry tools tutorials/scripts

Tutorials and scripts for several computational chemistry tools

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Chem. tools tutorials
File conversion
Visualization
Avogadro
OpenBabel
RASPA
LAMMPS
EQeq
Packmol
HostDesigner

chem-tools-tutorials

Software tutorials for computational chemistry, data analysis and visualization.

Chemistry Tools

File conversion

Python scripts for chemical file conversion and manipulation.

Avogadro

Cross-platform powerful molecular editor and visualization application.

Open Babel

Chemical toolbox to search, convert, analyze, or store data from molecular modeling, chemistry, solid-state materials, biochemistry, or related areas.

RASPA

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.

EQeq

Charge equilibration method for crystal structures.

Packmol

PACKMOL creates an initial point for molecular dynamics simulations by packing molecules in defined regions of space.

LAMMPS

Large-scale Atomic/Molecular Massively Parallel Simulator (LAMMPS) is a molecular dynamics program from Sandia National Laboratories.

HostDesigner

A Program for the de Novo Structure-Based Design of Molecular Receptors with Binding Sites that Complement Metal Ion Guests

ASE

The Atomic Simulation Environment (ASE) is a set of tools and Python modules for setting up, manipulating, running, visualizing and analyzing atomistic simulations.

Visualization

Visualization tutorials and example scripts can be found in visualization page.