Wissenschaftliche Software

Die folgenden wissenschaftlichen Programme sind auf den CIP-Rechnern unter Linux installiert und können über das Startmenü oder die Kommandozeile aufgerufen werden (Stand: Oktober 2023):

Name	Version	Beschreibung
atoms	6.3.4	Program for drawing all types of atomic structures, including crystals, polymers and molecules Shape Software
avogadro	1.95	Molecular Graphics and Modelling System Openchemistry.org
bkchem	0.14	Chemical structures editor BKchem
cactvs	2.108	Distributed client/server system for the computation, management, analysis and visualisation of chemical information of any, even dynamically and ad-hoc defined type CACTVS
chemical-mime-data	0.1.94-7.2	chemical MIME and file type support for desktops
chemkinetics	1.5	Fundamental chemical kinetics principles and analysis by computer simulation GitHub - stephenbigger/ChemKinetics
diamond	3.1b	Crystal and molecular structure visualization and exploration program Crystal Impact - Software for Scientists
gabedit	2.5.1+ds-1	graphical user interface to Ab Initio packages Gabedit : A graphical user interface to computational chemistry packages
gausssum	3.0.2-2	parse and display Gaussian, GAMESS, and etc's output GaussSum: analyse ADF, GAMESS, GAMESS-UK, Gaussian, Jaguar and PC GAMESS output files
gaussview	6.0.16	Graphical interface used with Gaussian GaussView 6 - Gaussian.com
gaussian	16	Electronic structure modeling Gaussian 16 - Gaussian.com
gamess	2011	General Atomic and Molecular Electronic Structure System (GAMESS) is a general ab initio quantum chemistry package Gordon Group/GAMESS Homepage
gcu-bin	0.14.17-6.1	GNOME chemistry utils (helper applications (Gchem3D, GChemCalc, GChemTable, GSpectrum) Gnome Chemistry Utils - official webpage
gdis	0.90-6build1	molecular and crystal model viewer The GDIS Home Page
hhsuite	3.3.0+ds-6	sensitive protein sequence searching based on HMM-HMM alignment GitHub - soedinglab/hh-suite
jchempaint	3.01	Editor for chemical structures in 2D JChemPaint
jmol	14.32.3+dfsg1-1	Molecular Viewer Jmol
kalzium	4:21.12.3-0ubuntu1	periodic table and chemistry tools Kalzium
labplot	2.8.2-2build1	interactive graphing and analysis of scientific data LabPlot – Scientific plotting and data analysis
marvinsketch	14.9.15	Java based chemical editor for drawing chemical structures, queries and reactions MarvinSketch
marvinspace	14.9.15	Molecule and peptide viewer, with tools to measure bond lengths, bond angles and dihedral angles MarvinSpace
marvinview	14.9.15	Tool for managing chemical databases MarvinView
matlab	2019	MATLAB
maxima	5.45.1-8	Computer algebra system Maxima, a Computer Algebra System
Mestrenova	14.3.0	Software for NMR data processing, simulation and analysis MestReNova
molden	-	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 Molden
molequeue	0.9.0-1	Desktop integration of high performance computing resources MoleQueue - Open Chemistry
molpro	2010	System of ab initio programs for advanced molecular electronic structure calculations Molpro quantum chemistry package
mopac7-bin	1.15-6ubuntu4	Semi-empirical Quantum Chemistry Library MOPAC Home Page
mpqc	2.3.1-21	Massively Parallel Quantum Chemistry Program MPQC
nwchem	7.0.2-3	High-performance computational chemistry software NWChem Website - NWChem
openbabel	3.1.1+dfsg-6ubuntu5	Chemical toolbox utilities Open Babel
orca	2.9.1	Ab Initio, DFT and Semiempirical electronic structure package ORCA
pymol	2.5.0+dfsg-1build1	Molecular Graphics System PyMOL
rasmol	2.7.6.0-2	visualization of biological macromolecules Rasmol
simpson	4	General-purpose software package for simulation virtually all kinds of solid-state NMR experiments Aarhus University: SIMPSON
slurm	19.05	Queueing system for long running calculation jobs Slurm Workload Manager - squeue
tinker	6.1	Tools for molecular design Tinker Molecular Modeling Package
viewmol	2.4.1-26ubuntu1	graphical front end for computational chemistry programs Viewmol
vmd	1.9.1	Molecular visualization program for displaying, animating, and analyzing large biomolecular systems using 3-D graphics and built-in scripting VMD - Visual Molecular Dynamics
wfhmo, wfppp, wmolrot, wpimos, wuwis	2009-2013	Miscellaneous tools for handling mol files from Dr Hans-Ulrich Wagner Fakultät für Chemie und Pharmazie - Molekülvisualisierungen, see WFPP and Tutorials
wxmaxima	20.12.1-1	GUI for the computer algebra system Maxima wxMaxima
xdrawchem	1:1.11.0-3	Chemical structures and reactions editor XDrawChem

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