Main Page

Welcome to the wiki of the Theoretical and Computational Chemistry group of Institute of Molecules and Materials of the Radboud University

The purpose of this wiki is:

• to provide practical information to members of our group
• to help new members, students, trainees, and guests get started
• to provide an entry point to find software and data from our group that is freely available

To everyone in our group: feel free to login using your faculty of science account and add information that you wish you had when you started in our group.

For questions: contact Prof. Herma Cuppen and Prof. Gerrit C. Groenenboom

Group meeting schedule

Group meeting schedule theoretical chemistry

Practical hints for computer-related issues

• Initial setup of your linux account
• Our data management plan with info on how and where to store data
• List with clustermachines (Only works with vpn)
• Setting up a VPN connection
• Connecting to the cluster from a Windows computer
• Lots of ssh tricks
• Our new cluster node reservation system
• Practical tips for cluster usage
• Using git for version control
• YouTube movie: how do computers read code? Good explanation on compilers

Free software from our group

• Classical density-of-states complex of diatomic molecules - Arthur Christianen et al.
• Kinetic Monte simulations - Leenderjan Karssemeijer et al.

Research-topic related pages

• Astrochemistry

Links to manuals of software used in our group

• LAMMPS
• PLUMED
• MOLPRO
• VASP
• VMD for visualization and data analysis

Other computational chemistry software

• Atomic Simulation Environment (tools and Python modules for setting up, manipulating, running, visualizing and analyzing atomistic simulation)

Getting started with Wikis

Consult the User's Guide for information on using the wiki software.

• Quick start on formatting Wiki pages
• Configuration settings list
• MediaWiki FAQ
• MediaWiki release mailing list
• Localise MediaWiki for your language
• Learn how to combat spam on your wiki