OpenScience / Software



Guppi

Posted on February 23, 2001 by Dan Gezelter

Guppi is an interactive data analysis application. Guppi is meant to be both powerful and user-friendly. Guppi is not a clone of any existing system, but it is meant to be a free replacement for proprietary tools like Systat, IDL … Continue reading →

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Posted in 2D Plotting | Leave a comment

qmol

Posted on February 23, 2001 by Dan Gezelter

qmol is a simple molecular weight calculator. You can enter a formula, (e.g. CH3(CH2)2OH) and get its molecular weight (60.0959 g/mol) and its elemental composition (C3H8O: C 59.96; H 13.42; O 26.62 %). Find qmol at: https://sourceforge.net/p/qmol/wiki/Home/

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Posted in Chemistry | Leave a comment

Chemsuite Project

Posted on February 23, 2001 by Dan Gezelter

Chemsuite is a set of programs intended to provide to chemists an alternative to commercial chemistry office suites. Find Chemsuite Project at: http://chemsuite.seul.org/

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Posted in Molecule Viewers and Editors | Leave a comment

BallRoom

Posted on February 23, 2001 by Dan Gezelter

a tool to draw large ensembles of atoms Find BallRoom at: http://www.fisica.uniud.it/~ercolessi/ballroom.html

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Posted in Molecule Viewers and Editors | Leave a comment

MOPAC7

Posted on February 23, 2001 by Dan Gezelter

MOPAC is a general-purpose semi-empirical molecular orbital package for the study of chemical structures and reactions. Find MOPAC7 at: http://www.ccl.net/cca/software/LINUX/mopac7/index.shtml

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Posted in Ab Initio Quantum Chemistry | Leave a comment

NIMROD

Posted on February 23, 2001 by Dan Gezelter

a code suitable for the study of long-wavelength, low-frequency, nonlinear phenomena in realistic toroidal geometry, including Tokamaks, Spheromaks, Reversed Field Pinches, and Field-Reversed Configurations Find NIMROD at: http://www.nimrodteam.org/

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Posted in Plasma | Leave a comment

GAMESS

Posted on February 23, 2001 by Dan Gezelter

The General Atomic and Molecular Electronic Structure System is a freely availible general ab initio quantum chemistry package. Free graphics programs are also availible for downloading. Find GAMESS at: http://www.msg.ameslab.gov/GAMESS/GAMESS.html

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Grace / XMgr

Posted on October 31, 2000 by Dan Gezelter

Very versatile and powerful 2-d plotting package Find Grace / XMgr at: http://plasma-gate.weizmann.ac.il/Grace

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Posted in Tools | Leave a comment

Java CML Filter Library (JCFL)

Posted on June 14, 2000 by Dan Gezelter

The Chemical Markup Language (CML) is a XML application for storing and transporting chemical information. The library makes use of the Chemical Data Object Programming Interface (CDOPI). Using the JCF Library means that the Java program must define a class … Continue reading →

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Posted in Chemical Information | Leave a comment

Jmol

Posted on April 29, 2000 by Dan Gezelter

Jmol is a free, open source molecule viewer for students, educators, and researchers in chemistry and biochemistry. It is cross-platform, running on Windows, Mac OS X, and Linux/Unix systems. It includes a web browser applet that can be integrated into … Continue reading →

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Posted in Molecule Viewers and Editors | Leave a comment