OpenScience / Software / Chemistry



Kemistry

Posted on February 23, 2001 by Dan Gezelter

KDE-inspired molecular weight calculator Find Kemistry at: http://kemistry.sourceforge.net/

Share
Posted in Chemistry | Leave a comment

ORAC

Posted on February 23, 2001 by Dan Gezelter

ORAC is a program for running classical simulations of biomolecules. Simulations can be carried out in the NVE, NPT, NHP, and NVT thermodynamic ensembles. Find ORAC at: http://www.chim.unifi.it/orac/

Share
Posted in Molecular Dynamics | Leave a comment

CACTVS

Posted on February 23, 2001 by Dan Gezelter

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. Find CACTVS at: http://www2.chemie.uni-erlangen.de/software/cactvs/index.html

Share
Posted in Theoretical and Computational | 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

Share
Posted in Ab Initio Quantum Chemistry | 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/

Share
Posted in Chemistry | 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

Share
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

Share
Posted in Ab Initio Quantum Chemistry | 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 →

Share
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 →

Share
Posted in Molecule Viewers and Editors | Leave a comment

JChemPaint

Posted on April 29, 2000 by Dan Gezelter

A Java program for drawing of 2D chemical structures Find JChemPaint at: http://jchempaint.sourceforge.net

Share
Posted in Molecule Viewers and Editors | Leave a comment