Main Page

NOTE: This site is under constant development and is still in the very early days of it's existence!

The aim of this site is that you should be able to get information, help, tips-and-tricks, etc. regarding the most widely used computational tools and scientific applications.

Discussion pages:
All pages on this site have parallel discussion pages (follow the link Discussion in the top of each page) where anyone interested can discuss the original page; add comments, suggestions, their own tips, new links etc. All you need to do to be able to edit a discussion page is to create an account for this wiki (Log in / create account). Creating an account only requires that you register a working e-mail address. Once you have an account, you can log in by following the link in the top right-hand corner of any page.

We strongly encourage all users to add comments etc. to the discussion pages, so we can improve the knowledge base and keep the provided information as fresh as possible.

Application Experts

• Rossen Apostolov, PDC, Molecular Dynamics
• Lilit Axner, PDC/KTH, Computational Fluid Dynamics
• Chandan Basu, NSC, Computational Science
• Mattias Chevalier, PDC, Computational Fluid Dynamics
• Martin Dahlö, UPPMAX
• Michael Djurfeldt, PDC
• Jerry Eriksson, HPC2N
• Torgny Faxén, NSC
• Anders Hast, UPPMAX, Scientific Visualization
• Joel Hedlund, NSC, Bioinformatics
• Joachim Hein, Lunarc, Parallel Programming, Performance Analysis
• Hans Karlsson, UPPMAX, Computational Quantum Mechanics
• Soon-Heum "Jeff" Ko, NSC, Computational Fluid Dynamics
• Peter Larsson, NSC, Computational Material Science
• Jonas Lindemann, Lunarc, Grid Computing, SGUSI
• Mats Nylén, HPC2N
• Johan Raber, NSC, Computational Chemistry
• Torben Rasmussen, NSC, Computational Chemistry
• Elias Rudberg, UPPMAX, Code and Algorithm Development
• Mikael Rännar, HPC2N, Computing Science
• Åke Sandgren, HPC2N
• Biplab Sanyal, UPPMAX, Theoretical Material Physics
• Mattias Slabanja, C3SE, Computational Materials Science
• Ola Spjuth, UPPMAX, Bioinformatics
• Daniel Spångberg, UPPMAX, Molecular Dynamics
• Olav Vahtras, PDC
• Jonathan Vincent, PDC

Scientific Topics

Computational Chemistry

For an index over the pages related to Computational Chemistry, please visit the category page.

Prominent Software

• Quantum Chemistry
  1. Gaussian
  2. NWChem
  3. Dalton - Dalton is a powerful molecular electronic structure program, with an extensive functional for the calculation of molecular properties at the HF, DFT, MCSCF, and CC levels of theory.

• Molecular Dynamics
  1. GROMACS
  2. Namd
  3. Amber

• Monte Carlo Thermodynamics
• QSAR

Computational Physics

Prominent Software

Condensed Matter

• VASP

Fluid simulations

For an index over the pages related to Fluid simulations, please visit the category page.

• Edge - Edge is an unstructured CFD solver developed at the Swedish Defence Research Agency.
• Fluent - FLUENT is a popular commercial computational fluid dynamics (CFD) package which is developed by ANSYS Inc.
• OpenFOAM - OpenFOAM (Open Field Operation and Manipulation) is a free, open source CFD software package produced by OpenCFD Ltd.
• Simson - Simson is a software package that implements an efficient spectral integration technique to solve the Navier-Stokes equations for incompressible channel and boundary layer flows.

Bioinformatics

Bioinformatics is the science of handling information in biology. See also the Bioinformatics category page.

Prominent software

• Sequence analysis
  • BLAST, FASTA - sequence similarity search and pairwise local alignment.
  • HMMER - pattern recognition for protein families or domains.
  • Multiple sequence alignment - simultaneous alignment of multiple biological sequences.
• Computational evolutionary biology
  • PHYLIP - Phylogeny.
  • MrBayes - MCMC prediction of phylogenetic trees.
• Molecular Modeling
  • GROMACS - molecular dynamics, Newtonian simulation of motion.
• Neurobiology
  • MUSIC - C++ library implementing an API which allows large scale neuronal network simulators to exchange data during runtime.

Meteorology and Climatology

• ECEARTH
• RCA
• RCO
• NEMO

Visualization and post-processing

• Grace
• Gnuplot

Software Development

• Compilers and Libraries
  1. Intel, PathScale, PGI, GNU Compilers
  2. MPI
  3. BLAS
  4. MKL
• Profiling and Debugging
  1. TotalView
  2. DDT
  3. Vampir
  4. Valgrind
  5. Intel trace analyzer

Using This Wiki

Consult the User's Guide for information on using the wiki software. For formatting and mediawiki markup details see Formatting. For adding links see Links. Also have a look at the MediaWiki FAQ.

Please do not upload or otherwise publish copyrighted material on this wiki.