Information Technology Services

Software Resources for Researchers

Details

The following software is available to researchers:

Bioinformatics

SoftwareAvailabilityOSComments
mrbayes Discovery Linux Bayesian Inference of phylogeny
msbayes Discovery Linux Complex and flexible comparative phylogeographic inference

Chemistry

SoftwareAvailabilityOSComments
autodock Discovery Linux Docking tools, Chemistry
Avogadro Discovery Linux Advanced molecular editor, Computational Chemistry
Babel Discovery Linux Chemical toolbox, required by Avogadro
CSDS Andes, Polaris Linux Cambridge Structural Database and tools
Gaussian Andes, Discovery Linux Computational Chemistry. Group license
Jaquar Discovery Linux Ab initio electronic structure package
namd Discovery Linux Parallel Molecular Dynamics code for large biomolecular systems
nwchem Andes, Discovery Linux Electronic structure and molecular dynamics calculations
Qchem Discovery Linux Electronic Structure calculations

Mathematics

SoftwareAvailabilityOSComments
Maple Andes, Polaris, Discovery Linux Mathematical and analytical software
Mathematica Andes, Polaris, Discovery Linux, Windows Mathematical and analytical software
Matlab Andes, Polaris, Discovery Linux, Macintosh, Windows Mathematical and analytical software

Statistics

SoftwareAvailabilityOSComments
R Andes, Polaris, Discovery Linux Statistics, data mining
R-mpi Discovery Linux Statistics, data mining
SAS Andes, Polaris, Desktop Linux, Windows Statistical Analysis software
SPSS Keyserved Macintosh, Windows Statistical analysis. KeyServed concurrent licenses
Stata Andes, Keyserved Linux, Macintosh, Windows Statistical analysis. KeyServed concurrent licenses

Data Visualization and Graphics

SoftwareAvailabilityOSComments
ecce Polaris, Discovery Linux Computational Chemistry graphical interface to NWChem and Gaussian
gabedit Discovery Linux Graphical user interface to Computational Chemistry
visit Andes, Polaris, Discovery Linux Data analysis and visualization
paraview Andes, Polaris, Discovery Linux Data analysis and visualization
itk Discovery Linux Insight Toolkit Image Processing
idl Andes, Polaris, Discovery Linux Data analysis and Visualization
mgltools Discovery Linux Visualization and analysis of molecular structures
vmd Discovery Linux Visual Molecular Dynamics

Compilers

SoftwareAvailabilityOSComments
gfortran Andes, Polaris, Discovery Linux GNU Fortran Compilers
gcc Andes, Polaris, Discovery Linux GNU C compilers
Intel Compilers Andes, Polaris, Discovery Linux Fortran, C, C++ compilers
PGI Compilers Andes, Polaris, Discovery Linux Fortran, C, C++ compilers

Math and Scientific Libraries

SoftwareAvailabilityOSComments
acml Discovery Linux AMD core libraries
Eigen2 Discovery Linux C++ library for linear algebra, required by Avogadro
fftw Discovery Linux FFT Libraries
fftw-mpi Discovery Linux FFT Libraries, Infiniband built
HDF Discovery Linux Libraries for data management
HDF5 Discovery Linux Libraries for data management
HDF5-par Discovery Linux Libraries for data management, Infiniband built
MKL: Andes, Polaris, Discovery Linux Intel Scientific Libraries
MPICH Andes, Discovery Linux Message passing Libraries for parallel computing, built for gcc, Intel and PGI
MPICH2 Andes, Polaris, Discovery Linux Message passing Libraries for parallel computing, built for gcc, Intel and PGI
 mumps Discovery Linux large sparse matrix  solver
 mvapich Discovery Linux

Message passing Libraries for Infiniband, built for gcc, Intel and PGI

 netcdf Andes, Polaris Linux Software libraries for creation, access and sharing array oriented data
scalapack Andes, Polaris, Discovery Linux High performance linear algebra Library

Miscellaneous

SoftwareAvailabilityOSComments
ESRI/GIS Network License Windows Remote sensing/GIS
mplayer Discovery Linux Movie player for Linux
ompP Discovery Linux ompMP profiler
Qt4 Discovery Linux Cross platform development tool. Required by Avogadro
subversion Andes, Polaris, Discovery Linux Version control
TotalView Andes, Polaris, Discovery Linux Code debugger
Xwin32 Concurrent License Windows Connectivity

Linux Utilities

SoftwareAvailabilityOSComments
Ant Andes, Polaris, Discovery Linux Java based built tool (make)
cmake Discovery Linux Linux build utility
mpiexec Discovery Linux MPI parallel job launcher
scons Polaris, Discovery Linux Make utility

In addition, the following resources are available for support of this research software:

For more information, see:

To contact a research consultant, e-mail [email protected]

Topic: 
Research Computing
Subtopic: 
Research Computing Consulting
Last updated: 
Sunday, August 14, 2016
Meta: 
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If you have questions or need further information, contact your department's IT support office, or contact the IT Service Desk via email at [email protected], via phone at 603-646-2999 or walk in to see them in Baker/Berry 178J.

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