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cip-chemie:chemische-programme [2015/11/23 16:00] (aktuell)
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 +====== 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.png}} ​ | bkchem | **BKchem** is a free (as in free software :o) chemical drawing program. \\ [[http://​bkchem.zirael.org/​ | Webpage]] |  L,M,W  |  OK  |
 +| {{cactvs.png}} | 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. \\ [[http://​www2.chemie.uni-erlangen.de/​software/​cactvs/​ | Webpage]] |  L,M,W  |  A  |
 +|  {{deltanmr.png}} ​ | 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. \\ [[http://​www.jeolusa.com/​ | Webpage]] |  L,M,W  |  A  |
 +|  {{easychem.png}} ​ | easychem | **EasyChem** is a program designed to draw chemical molecules. \\ [[http://​easychem.sourceforge.net/​ | Webpage]] |  L,M  |  OK  |
 +|  {{ghemical.png}} ​ | ghemical| **Ghemical** is computational chemistry package. \\ [[http://​www.uku.fi/​%7Ethassine/​projects/​ghemical/​ | Webpage]] |  L,(W)  |  OK  |
 +|  {{jmol.png}} ​ | jmol| **Jmol** is a free, open source molecule viewer for students, educators, and researchers in chemistry and biochemistry. \\ [[http://​jmol.sourceforge.net/​ | Webpage]] |  L,M,W  |  OK  |
 +|  {{kalzium.png}} ​ | kalzium | **Kalzium** ist ein elektronisches Periodensystem mit vielen Features. \\ [[http://​edu.kde.org/​kalzium/​ | Webpage]] |  L  |  OK  |
 +|  {{MarvinSketch.png}} \\ {{MarvinSpace.png}} \\ {{MarvinView.png}} ​ | 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. ​ \\ [[http://​www.chemaxon.com/​ | Webpage]] |  L,M,W  |  A  |
 +|  {{MestReNova.png}} ​ | mestrenova | **MestReNova** is a software for NMR data processing, simulation and analysis. \\ [[http://​www.mestrec.com/​ | Webpage]] |  L,M,W  |  C  |
 +|  {{molden.png}} ​ | 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. \\ [[http://​www.cmbi.ru.nl/​molden/​molden.html | Webpage]] |  L,M  |  A  |
 +|  {{mpqc.png}} ​ | 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. \\ [[http://​www.mpqc.org/​ | Webpage]] |  L  |  OK  |
 +|  {{pymol.png}} ​ | pymol | **PyMOL** is a USER-SPONSORED molecular visualization system on an OPEN-SOURCE foundation. \\ [[http://​pymol.sourceforge.net/​ | Webpage]] |  L,M,W  |  OK  |
 +|  {{rasmol.png}}| rasmol | **Rasmol** is a software for looking at macromolecular structure and its relation to function. \\ [[http://​www.umass.edu/​microbio/​rasmol/​ | Webpage]] |  L  |  OK  |
 +|  {{shmo.png}} ​ | shmo | **SHMO** is an interactive program to perform electronic structure calculations within the &​quot;​Simple Huckel Molecular Orbital&​quot;​ approximations. \\ [[http://​wchem.cup.lmu.de/​SHMO | Webpage]] |  L,M,W  |  K  |
 +|  {{tinker.png}} | tinker | **TINKER** is a collection of programs particularly well suited for the construction and manipulation of peptides and oligonucleotides. \\ [[http://​dasher.wustl.edu/​tinker/​ | Webpage]] |  L,M,W  |  K  |
 +|  {{xdrawchem.png}} | xdrawchem | **XDrawChem** is a two-dimensional molecule drawing program for Unix operating systems. \\ [[http://​xdrawchem.sourceforge.net/​ | Webpage]] |  L,M, (W)  |  OK  |
 +
 +Legende: Betriebssysteme:​ L=Linux, W=Windows, M=MacOS, Lizenzen: O=Open Source, A=Für akademische Anwender kostenlos, C=Kommerziell,​ K=Kostenlos
 +
 +**Scifinder** und **Reaxys** (Nachfolger von Crossfire) können Sie über
 +den Web-Browser aufrufen. Weitere Informationen:​
 +
 +  * [[http://​www.ub.uni-muenchen.de/​suchen/​datenbanken/​scifinder-nutzerregistrierung/​index.html | Scifinder Informationen ]]
 +  * [[http://​rzblx10.uni-regensburg.de/​dbinfo/​detail.php?​bib_id=ub_m&​colors=&​ocolors=&​lett=fs&​titel_id=9130 | Reaxys Datenbank]]
 +