S & T - Computational Chemistry

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Resources

Beckman Institute, Caltech
The Materials and Molecular Simulation Center is an industry-academic setup for molecular and process simulation of a variety of computational systems.

Carl Melius Molecule Browser
Here you'll find a random sampling of Gaussian '92 archive entries.

CAUT Computational Chemistry project
A joint effort in developing computational chemistry courses for the Web.

Computational Chemistry--Automated Archive of Mailing Lists
This searchable and more comprehensive automated archive accepts email entries.

Erlangen Computational Chemistry Center
Research topics are listed by substance class, physical property, methods, projects and research topics.

Fritz Haber Center for Molecular Dynamics Research
This lab puts an emphasis on condensed phase dynamics, including the study of clusters and aggregates.

GAMESS
This free package includes both semi-empirical and ab initio methods, plus graphics codes.

Gaussian '92 Water Calculation
Do-it-yourself quantum chemistry. Run a calculation on a single water molecule.

Hibridon 4
Find quantum inelastic scattering and photodissociation code here.

Joint Institute for Molecular-Based Engineering and Science
The Molecular-Based Study of Fluids and Amorphous Materials Using Parallel Supercomputers is working on the development of new molecular simulation codes.

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Ligand-Protein Docking
This site summarizes the latest work on docking of small molecules and drugs to biomacromolecules.

MacroDox Brownian Dynamics Software
Brownian dynamics software, written by Dr. Scott Northrup at Tennessee Tech, is used for protein-protein association.

MD Group at Theoretical Chemistry, Univ. of Vienna
Information about the people, papers and projects of the Molecular Dynamics group at the Institute for Theoretical Chemistry at the University of Vienna.

Molecular Monte Carlo Page
Scientists and engineers using Monte Carlo methods may simulate systems at the molecular level.

MOLFDIR program for relativistic quantum chemistry
An experimental four-component relativistic quantum chemistry code.

University of Bath Solid State Research Group
The group performs atomistic simulations of the surfaces, interfaces, point defects, dislocations and perfect crystals of polar materials.