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New Sites - Main » Science » Chemistry » Software » Physical and Theoretical

Moloc (27th April, 2005) : Molecular Design Software Suite for Irix, Linux, and Windows. Includes features such as structure generation, molecular mechanics, conformational search, molecular dynamics, and similarity analysis. Free for academic users.

Extensible Computational Chemistry Environment (27th April, 2005) : Graphical user interface for Linux/Solaris/IRIX with visualization tools and a data management framework for setting up, submitting, and analyzing computational chemistry calculations.

CRYSTAL Home Page (27th April, 2005) : Unix program to compute the electronic structure of periodic systems within Hartree Fock, density functional or various hybrid approximations. Documentation, licensing, and downloads available.

CONFLEX2000 (27th April, 2005) : Commercial conformational searching and analysis tools for Linux, Mac OS X, and Windows. Compatible w/CAChe, ChemOffice, and Amber. Screen shots, data sheet, ordering, and trial versions available.

YAeHMOP (27th April, 2005) : "Yet Another extended Huckel Molecular Orbital Package". Performs calculations and visualization for both molecular and extended materials in 1, 2, or 3 dimensions. Freely available in source form.

Top Sites - Main » Science » Chemistry » Software » Physical and Theoretical

YAeHMOP (

) : "Yet Another extended Huckel Molecular Orbital Package". Performs calculations and visualization for both molecular and extended materials in 1, 2, or 3 dimensions. Freely available in source form.

Zeta Potential (

) : Zeta is a free (GPL) computer program which can be used to calculate the zeta potentials.

WebMO (

) : Web interface for the quantum chemistry packages MOPAC, Gaussian, and GAMESS. Free version available for download; pro version also available.

ADF (

) : ADF, the Amsterdam Density Functional program for the treatment of complex chemical problems.

CHEMKIN Collection Software (

) : Simulates complex chemical kinetics in reacting flow.