Chemical and Physical Sciences

CP2K

From cp2k.org:

CP2K is a quantum chemistry and solid state physics software package that can perform atomistic simulations of solid state, liquid, molecular, periodic, material, crystal, and biological systems.

HDF5-EOS

HDF-EOS libraries are software libraries built on HDF libraries. It supports three data structures for remote sensing data: Grid, Point and Swath. There are two versions of HDF-EOS libraries: HDF-EOS2 and HDF-EOS5. There are also other libraries and programming interfaces that can be used to access NASA HDF and HDF-EOS data.

CDO

CDO is a large tool set for working on climate and NWP model data. NetCDF 3/4, GRIB 1/2 including SZIP and JPEG compression, EXTRA, SERVICE and IEG are supported as IO-formats. Apart from that CDO can be used to analyse any kind gridded data not related to climate science. CDO has very small memory requirements and can process files larger than the physical memory.

CDO is open source and released under the terms of the GNU General Public License v2 (GPL).

Enthought Canopy Python Distribution

Python is a high level programming language that aims to combine remarkable power with very clear syntax. The Enthought Python Distribution is a cross-platform environment for scientific computing in Python, and includes the Canopy IDE and package manager. MSI has installed an academic-licensed version that includes hundreds of modules, including tools that enable efficient parallel computations.

Xaim (DISABLED - will be removed on 8/10/2017)

NOTE: Due to lack of use, the Xaim software module has been disabled and will be removed from MSI systems on 8/10/2017. If you need this software, please contact help@msi.umn.edu.

 

 

 

Xaim is a X11 Motif graphical user interface to several programs based on some aspects of the Theory of Atoms in Molecules developed by Prof. R.F.W. Bader and coworkers.

ORCA

ORCA is a quantum chemistry tool 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 correlated ab initio methods. It can also treat environmental and relativistic effects.

Octave

Octave (a.k.a GNU Octave) is a open source computational software built to be compatible with Matlab. It is a interpreted language which provides commands that can be used to perform matrix manipulation, linear algebra, plotting, performing differentiation and integration, optimization, statistics and many more.

 

Chenomx NMR Suite

Chenomx NMR suite is an integrated suite of tools that allow you to easily identify and quantify metabolites in NMR spectra. The following products make up Chenomx NMR Suite:

VMD

VMD - Visual Molecular Dynamics

VMD is a molecular graphics program designed for the interactive visualization and analysis of biopolymers such as proteins, nucleic acids, and lipids and membranes. It recognizes many file formats, provides many types of molecule representation, 3D display and photorealistic output.

Gaussian

Gaussian performs semiempirical and ab initio molecular orbital (MO), density functional, and molecular mechanics calculations.

To use this program at MSI, please send a request to help@msi.umn.edu and ask to be added to the Gaussian group. To use Gaussian 09, you need to be a researcher at the Twin Cities campus.

Pages