OpenScience / Software / Chemistry



Quantum-Espresso

Posted on January 13, 2009 by Dan Gezelter

Quantum ESPRESSO is an integrated suite of computer codes for electronic-structure calculations and materials modeling at the nanoscale. It is based on density-functional theory, plane waves, and pseudopotentials (both norm-conserving and ultrasoft). Find Quantum-Espresso at: http://www.quantum-espresso.org

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Posted in Ab Initio Quantum Chemistry | Leave a comment

Zeobuilder

Posted on March 4, 2008 by Dan Gezelter

Zeobuilder is a user-friendly GUI toolkit for the construction of advanced molecular models. The program contains several advanced tools to build, align, manipulate and analyze molecular structures. Most of its novel functionality is based on a hierarchical data-structure of reference … Continue reading →

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Posted in Molecule Viewers and Editors | Leave a comment

EasyChem

Posted on September 5, 2007 by Dan Gezelter

EasyChem is a program designed to draw chemical molecules, written under Linux and using Gtk+ 2. Focus is on press-quality final drawings, drawing very easily ornaments (non-bonding electron pairs, …) and exporting to EPS/PDF formats with LaTeX fonts (Computer Modern). … Continue reading →

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Posted in Molecule Viewers and Editors | Leave a comment

AGM Build

Posted on July 19, 2007 by Dan Gezelter

A molecular builder and conformational editor. AGM Build can be used for interactive model preparation for molecular dynamics simulations, including association of atom types and partial charges. Features: * Geometry editing * Lattice building * Building of chain molecules (for … Continue reading →

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Posted in Molecule Viewers and Editors | Leave a comment

massXpert

Posted on June 27, 2007 by Dan Gezelter

This massXpert package aims to give mass spectrometrists a software package to simulate and analyze data obtained on linear (bio-)polymers. Users are empowered to define their polymer chemistry at a rather fine detail level. The new polymer chemistry definitions are … Continue reading →

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Posted in Analytical | Leave a comment

The CP2K project homepage

Posted on June 13, 2007 by Dan Gezelter

CP2K is a freely available (GPL) program, written in Fortran 95, to perform atomistic and molecular simulations of solid state, liquid, molecular and biological systems. It provides a general framework for different methods such as e.g. density functional theory (DFT) … Continue reading →

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Posted in Theoretical and Computational | Leave a comment

Avogadro

Posted on June 1, 2007 by Dan Gezelter

Avogadro is an advanced molecular editor designed for cross-platform use in computational chemistry, molecular modeling, bioinformatics, materials science, and related areas. It offers a flexible rendering engine and a powerful plugin architecture. Find Avogadro at: http://avogadro.cc/wiki/Main_Page

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Posted in Molecule Viewers and Editors | Leave a comment

AMBER

Posted on December 10, 2006 by Dan Gezelter

AMBER is group of programs used for simulation of biomolecules. It is highly efficient parallel MD simulation program written in FORTRAN. Find AMBER at: http://ambermd.org/

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Posted in Molecular Dynamics | Leave a comment

Debyer

Posted on September 25, 2006 by Dan Gezelter

Debyer and companion programs analyze and manipulate atomistic models. In particular, debyer can calculate powder diffraction pattern of virtual sample using the Debye scattering formula. It takes as an input a file with positions of all the atoms in the … Continue reading →

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Posted in Crystallography | Leave a comment

Chemicool Periodic Table

Posted on August 14, 2006 by Dan Gezelter

Chemistry periodic table (periodic chart) of the elements. Information about hydrogen, oxygen, silver, carbon, aluminum…plus forum, dictionary and tools. Find Chemicool Periodic Table at: http://www.chemicool.com/

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Posted in Periodic Tables | Leave a comment