Links

AIChE Computational Molecular Science and Engineering Forum (CoMSEF)

Computational Chemistry List

The Computational Chemistry List (CCL) was established on Jan. 11, 91 as an independent electronic discussion forum for chemistry researchers and educators from around the world. It is estimated that more than 3000 members from over 50 countries are reading CCL messages regularly. The CCL archives, which contain archived messages, software, documents, data, and information related to computational chemistry list are searchable.

Understanding Molecular Simulations

From the Preface: "The book is aimed at readers who are active in computer simulation, or are planning to become so. Computer simulators are continuously confronted with questions concerning the choice of technique, because there is a bewildering variety of computational tools available. We believe that, in order to make a rational choice, a good understanding of the physics behind each technique is essential. Our aim is to provide the reader with this background."

Accelrys (Formerly MSI)

Accelrys is a leading provider of molecular modeling, simulation, and informatics software.

NIST Computational Chemistry Group

NIST Web Book

Allen & Tildesley Codes

Fortran routines for computer simulations.