Difference between revisions of "Main Page"
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For questions: contact [https://www.theochem.ru.nl/~hcuppen Prof. Herma Cuppen] and [https://www.theochem.ru.nl/~gerritg Prof. Gerrit C. Groenenboom] | For questions: contact [https://www.theochem.ru.nl/~hcuppen Prof. Herma Cuppen] and [https://www.theochem.ru.nl/~gerritg Prof. Gerrit C. Groenenboom] | ||
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| + | == Group meeting schedule == | ||
| + | [https://wiki.theochem.ru.nl/Groupmeeting Group meeting schedule theoretical chemistry] | ||
== Practical hints for computer-related issues == | == Practical hints for computer-related issues == | ||
| + | * [https://wiki.theochem.ru.nl/Linux_configuration Initial setup of your linux account] | ||
* [https://www.theochem.ru.nl/DMP.html Our data management plan with info on how and where to store data] | * [https://www.theochem.ru.nl/DMP.html Our data management plan with info on how and where to store data] | ||
* [https://cricket.science.ru.nl/ List with clustermachines (Only works with vpn)] | * [https://cricket.science.ru.nl/ List with clustermachines (Only works with vpn)] | ||
* [https://wiki.theochem.ru.nl/Comp:VPN Setting up a VPN connection] | * [https://wiki.theochem.ru.nl/Comp:VPN Setting up a VPN connection] | ||
| − | * [https://wiki.theochem.ru.nl/Comp:Windows | + | * [https://wiki.theochem.ru.nl/Comp:Windows Connecting to the cluster from a Windows computer] |
| + | * [https://wiki.theochem.ru.nl/Comp:ssh Lots of ssh tricks] | ||
| + | * [https://wiki.theochem.ru.nl/Comp:cluster_reservation <b>Our new cluster node reservation system</b>] | ||
* [https://wiki.theochem.ru.nl/Comp:clusters Practical tips for cluster usage] | * [https://wiki.theochem.ru.nl/Comp:clusters Practical tips for cluster usage] | ||
| + | * [https://wiki.theochem.ru.nl/Comp:git Using git for version control] | ||
| + | * [https://www.youtube.com/watch?v=QXjU9qTsYCc YouTube movie: how do computers read code?] Good explanation on compilers | ||
== Free software from our group == | == Free software from our group == | ||
| − | * [https://gitlab.science.ru.nl/theochem/density-of-states Classical density-of-states complex of diatomic molecules ] | + | * [https://gitlab.science.ru.nl/theochem/density-of-states Classical density-of-states complex of diatomic molecules - Arthur Christianen <em>et al.</em>] |
| + | * [https://www.theochem.ru.nl/~lkarssem/code.html Kinetic Monte simulations - Leenderjan Karssemeijer <em>et al.</em>] | ||
== Research-topic related pages == | == Research-topic related pages == | ||
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* [https://www.plumed.org/doc-v2.6/user-doc/html/index.html PLUMED] | * [https://www.plumed.org/doc-v2.6/user-doc/html/index.html PLUMED] | ||
* [https://www.molpro.net/ MOLPRO] | * [https://www.molpro.net/ MOLPRO] | ||
| − | * [https:// | + | * [https://www.vasp.at VASP] |
| + | * [https://www.ks.uiuc.edu/Research/vmd/ VMD for visualization and data analysis] | ||
| − | == | + | === Other computational chemistry software === |
| + | * [https://wiki.fysik.dtu.dk/ase/ Atomic Simulation Environment (tools and Python modules for setting up, manipulating, running, visualizing and analyzing atomistic simulation) ] | ||
== Getting started with Wikis == | == Getting started with Wikis == | ||
Latest revision as of 12:22, 2 March 2024
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
- 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.
Links to manuals of software used in our group
Other computational chemistry software
Getting started with Wikis
Consult the User's Guide for information on using the wiki software.
