Software
Selecting a package name expands the entry with a short description,
which includes a link to the software provider if available. Any pages
describing a given installation are linked from the corresponding
available version.
- Version number: The software is installed on the machine with the
version(s) listed.
- x: The software is installed on the machine, but version information
is not registered
Note that the listing may be incomplete or out-of-date. Application
software installed by users is not included. Please contact the local support staff to find out about the availability of
specific software that is not listed in the table, especially if you
consider to apply for access to a machine.
Chemistry
| | hexagon | njord | stallo | titan |
|---|
| ADF | | 2005.1
2006.1
| 2007.01
2008.01
| |
| ADF is the Amsterdam Density Functional program system for electronic structure calculations. ADF |
| ADF-BAND | | d.s.
| | |
| BAND is a first-principles periodic structure program for the study of bulk crystals, polymers, as well as surfaces. ADF-BAND |
| ADFview | | | 2007.01
2008.01
| |
|
| AMBER | | 9.0
| 10
| |
| AMBER |
| COMSOL | | | 3.4
| |
|
| CPMD | | 3.11.1
| | |
| The CPMD code is a parallelized plane wave/pseudopotential implementation of Density Functional Theory, particularly designed for ab-initio molecular dynamics. CPMD |
| Dalton | | 2.0
| 2.0
| x |
| Dalton QCP (Quantum Chemistry Program) represents a powerful quantum chemistry program for the calculation of molecular properties. Dalton |
| Dirac | | | | x |
| Program for atomic and molecular Direct Iterative Relativistic All-electronic Calculations. Dirac |
| GAMESS | | | | x |
| GAMESS (General Atomic and Molecular Electronic Structure System) is a general ab initio quantum chemistry package. GAMESS-US |
| Gaussian G03 | | c.02
| e01
| x |
| Gaussian 03 is the successor to Gaussian 98. |
| GROMACS | | | 3.3.3.
| |
| Package for molecular dynamics. It is primarily designed for biochemical molecules like proteins and lipids that have a lot of complicated bonded interactions, but since GROMACS is extremely fast at calculating the nonbonded interactions (that usually dominate simulations) many groups are also using it for research on non-biological systems, e.g. polymers. GROMACS |
| Molden | | | 4.6
| |
| Molden is a package for displaying Molecular Density from the Ab Initio packages GAMESS-UK , GAMESS-US and GAUSSIAN and the Semi-Empirical packages Mopac/Ampac, it also supports a number of other programs via the Molden Format. Jaguar |
| NAMD | 2.6
| 2.6
| 2.6
2.6-TCP
| |
| NAMD is a parallel, object-oriented molecular dynamics code designed
for high-performance simulation of large biomolecular systems.
NAMD |
|
