Chemische Programme

Die folgenden wissenschaftlichen Programme sind auf den CIP-Rechnern installiert und können über das Startmenü oder die Kommandozeile aufgerufen werden:

Programmaufruf	Beschreibung / Homepage	Betriebssystem	Lizenz
bkchem	BKchem is a free (as in free software :o) chemical drawing program. Webpage	L,M,W	OK
cactvs	CACTVS is a distributed client/server system for the computation, management, analysis and visualisation of chemical information of any, even dynamically and ad-hoc defined type. Webpage	L,M,W	A
deltanmr	Delta NMR is a commercial software for processing of NMR data with multi-dimensional data manipulation, digital filtering, Fourier transform, automatic peak detection and more. Webpage	L,M,W	A
easychem	EasyChem is a program designed to draw chemical molecules. Webpage	L,M	OK
ghemical	Ghemical is computational chemistry package. Webpage	L,(W)	OK
jmol	Jmol is a free, open source molecule viewer for students, educators, and researchers in chemistry and biochemistry. Webpage	L,M,W	OK
kalzium	Kalzium ist ein elektronisches Periodensystem mit vielen Features. Webpage	L	OK
marvinsketch marvinspace marvinview	MarvinSketch (marvinsketch) is an advanced Java based chemical editor for drawing chemical structures, queries and reactions. MarvinSpace is an advanced molecule and peptide viewer, with tools to measure bond lengths, bond angles and dihedral angles. MarvinView is a tool for managing chemical databases. Webpage	L,M,W	A
mestrenova	MestReNova is a software for NMR data processing, simulation and analysis. Webpage	L,M,W	C
molden	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. Webpage	L,M	A
mpqc	MPQC is the Massively Parallel Quantum Chemistry Program. It computes properties of atoms and molecules from first principles using the time independent Schrödinger equation. Webpage	L	OK
pymol	PyMOL is a USER-SPONSORED molecular visualization system on an OPEN-SOURCE foundation. Webpage	L,M,W	OK
rasmol	Rasmol is a software for looking at macromolecular structure and its relation to function. Webpage	L	OK
shmo	SHMO is an interactive program to perform electronic structure calculations within the "Simple Huckel Molecular Orbital" approximations. Webpage	L,M,W	K
tinker	TINKER is a collection of programs particularly well suited for the construction and manipulation of peptides and oligonucleotides. Webpage	L,M,W	K
xdrawchem	XDrawChem is a two-dimensional molecule drawing program for Unix operating systems. Webpage	L,M, (W)	OK