OpenScience / Software / Chemistry



VASP Data Viewer

Posted on February 23, 2001 by Dan Gezelter

A free, open source 3D viewer for molecular charge distributions. Find VASP Data Viewer at: http://vaspview.sourceforge.net/

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MMTK

Posted on February 23, 2001 by Dan Gezelter

The Molecular Modelling Toolkit (MMTK) is a Python-based Open Source program library for molecular simulation applications. Find MMTK at: http://dirac.cnrs-orleans.fr/MMTK/

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xyz2rgb

Posted on February 23, 2001 by Dan Gezelter

xyz2rgb makes pretty pictures and movies of molecules. It expects input in the form of an XYZ file, one of the file formats frequently used by computational chemists. As output, it produces one or more line-interlaced RGB files. Find xyz2rgb … Continue reading →

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Ghemical

Posted on February 23, 2001 by Dan Gezelter

Ghemical is a computational chemistry software package released under the GNU GPL. Ghemical can do all-atoms molecular mechanics (there is an experimental Tripos 5.2-like force field for organic molecules), and reduced protein models. Find Ghemical at: http://www.bioinformatics.org/ghemical/ghemical/index.html

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Posted in Molecular Dynamics, Molecule Viewers and Editors | Leave a comment

Garlic

Posted on February 23, 2001 by Dan Gezelter

Garlic is a free molecular visualization program written for unix and unix clones. Find Garlic at: http://www.zucic.org/garlic/

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EGO

Posted on February 23, 2001 by Dan Gezelter

A Program for Efficient Parallel Molecular Dynamics Find EGO at: http://heller.userweb.mwn.de/ego/

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Chemtool

Posted on February 23, 2001 by Dan Gezelter

Chemtool is a program for drawing organic molecules easily and store them as an Postscript, X-Bitmap, LaTeX and XFig file. Find Chemtool at: http://ruby.chemie.uni-freiburg.de/~martin/chemtool/

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NAB

Posted on February 23, 2001 by Dan Gezelter

The NAB molecular manipulation language – a computer language (specified through lex and yacc) that allows nucleic acid structures to be described in a hierarchical fashion, using a language similar to C or awk, but designed especially for the manipulatio … Continue reading →

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XDrawChem

Posted on February 23, 2001 by Dan Gezelter

XDrawChem is a two-dimensional molecule drawing program for Unix operating systems. Find XDrawChem at: http://xdrawchem.sourceforge.net/

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MPQC

Posted on February 23, 2001 by Dan Gezelter

MPQC is the Massively Parallel Quantum Chemistry Program. It computes properties of atoms and molecules from first principles using the time independent Schrodinger equation. It runs on a wide range of architectures ranging from single many-core computers to massively parallel … Continue reading →

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Posted in Ab Initio Quantum Chemistry | Leave a comment