Software

Selecting a package name in the left column of the table expands the entry with a short description. A green icon links to the home page of the software. 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 available.
• x: The software is installed on the machine, but version information is not available.

Please contact the support staff for the system in question for information about the availability of application software that is not listed here, especially if you consider to apply for access to this system.

Chemistry

		gardar	hexagon	njord	stallo	titan	vilje
ACESII						mab_2005.1
ACES II is a set of programs that performs ab initio quantum chemistry calculations. ACES II was written and is maintained in Rod Bartlett\'s research group. It implements the Coupled Cluster and Many Body Perturbation Theory methods that were developed over many years by Bartlett and his collaborators.
ADF				2012.01 2010.02c 2010.02b 2010.02 2009.01-23077 2009.01a 2009.01b 2008.01	Development.snapshots 2010.snapshot 2010.02b 2010.01.snapshots 2010.01 2009.01.snapshots 2009.01 2008.01 2007.01	2010.02b 2010.02 2009.01 2008.01
ADF is the Amsterdam Density Functional program system for electronic structure calculations.
AMBER				9.0.35	9.0.35 11 10
A package of molecular simulation programs.
ase					3.4.1_py2.5 3.4.1
The Atomic Simulation Environment (ASE) is the common part of the simulation tools developed at CAMd. ASE provides Python modules for manipulating atoms, analyzing simulations, visualization etc.
cfour					rc1.0_mpi rc1.0
Coupled-Cluster techniques for Computational Chemistry (CFOUR) is a program package for performing high-level quantum chemical calculations on atoms and molecules. The major strength of the program suite is its rather sophisticated arsenal of high-level ab initio methods for the calculation of atomic and molecular properties. Virtually all approaches based on Møller-Plesset (MP) perturbation theory and the coupled-cluster approximation (CC) are available; most of these have complementary analytic derivative approaches within the package as well.
COMSOL					4.2 4.1 3.5 3.4
Multiphysics simulation software.
cp2k					2.0	8.12.2011 31.03.2011
CP2K is a freely available (GPL) program, written in Fortran 95, to perform atomistic and molecular simulations of solid state, liquid, molecular and biological systems. It provides a general framework for different methods such as e.g. density functional theory (DFT) using a mixed Gaussian and plane waves approach (GPW), and classical pair and many-body potentials.
CPMD			3.13.2	3.13.2 3.11.1
The CPMD code is a parallelized plane wave/pseudopotential implementation of Density Functional Theory, particularly designed for ab-initio molecular dynamics.
dacapo					07022011svn
DACAPO is an ab initio molecular dynamics code, based on ultra-soft pseudopotentials.
Dalton				2.0 cvs	r9829 r9029_largemolecules r9029 r10173 mcscf-j 2.0	2011
Dalton QCP (Quantum Chemistry Program) represents a powerful quantum chemistry program for the calculation of molecular properties.
Dirac					r14231 r13928 r13871 r13692 10
Program for atomic and molecular Direct Iterative Relativistic All-electronic Calculations.
elph					1.0.1
g03				d01 c02	e01	d02
Gaussian 03
g09					b01	b01
Gaussian 09.
glimmer					3.02
Glimmer is a system for finding genes in microbial DNA, especially the genomes of bacteria, archaea, and viruses. Glimmer (Gene Locator and Interpolated Markov ModelER) uses interpolated Markov models (IMMs) to identify the coding regions and distinguish them from noncoding DNA.
gpaw					0.7.2
Density functional theory. GPAW is an efficient program package for electronic structure calculations. It is based on the density-functional theory implemented within the projector augmented wave (PAW) method using uniform real-space grids. GPAW can be used for systems containing up to hundres of atoms and thousands of electrons.
GROMACS				4.5 4.0.5 3.3.3	4.0.5 3.3.3	4.5.3
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
mga					1.0
mmtsb					1.0
Multiscale Modeling Tools for Structural Biology.
molcas					7.4
MOLCAS is an ab initio computational chemistry program, developed at Lund University in collaboration with others. Focus in the program is placed on methods for calculating general electronic structures in molecular systems in both ground and excited states. MOLCAS is, in particular, designed to study the potential surfaces of excited states.
Molden					4.9 4.8 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.
molpro						2010.1.p3 2008.1 2010.1
Molpro quantum chemistry package.
NAMD			2.8b1 2.8	2.7 2.6	2.7b1 2.6-TCP 2.6
NAMD is a parallel, object-oriented molecular dynamics code designed for high-performance simulation of large biomolecular systems.
NWchem			6.0-python 6.0-dynamic 5.1.1
NWchem is a computational chemistry package which provides many methods to compute the properties of molecular and periodic systems using standard quantum mechanical descriptions of the electronic wavefunction or density.
openbabel					2.2.0
Open Babel: The Open Source Chemistry Toolbox.
orca					2.6.35
ORCA is a flexible, efficient and easy-to-use general purpose tool for quantum chemistry with specific emphasis on spectroscopic properties of open-shell molecules. It features a wide variety of standard quantum chemical methods ranging from semiempirical methods to DFT to single- and multireference correlated ab initio methods. It can also treat environmental and relativistic effects.
p4vasp					0.3.20	0.3.19
The p4vasp package is a set of tools for processing xml-formatted VASP output (i.e. vasprun.xml files).
schroedinger					2011.04.19 2010_06_15_mx 2010-10-19_mxd	2011.04.19.old 2011.04.19 2011.03.11
Schrodinger Suite.
tinker					5.1
The TINKER molecular modeling software is a complete and general package for molecular mechanics and dynamics, with some special features for biopolymers.
Turbomole					6.3_serial 6.3_parallel 6.3_felles 6.2_parallel 6.2_huge_serial 6.2_huge_parallel 6.0.2_serial 6.0.2_parallel 5.10_serial 5.10_parallel
Program Package for ab initio Electronic Structure Calculations.
vasp				5.1.39 4.6.28 4.6.31		5.2.2.parallel 5.2.11.parallel 4.6.36.parallel
Vienna Ab-initio Simulation Package.