Biomolecular Simulation: The Gromos 96 Manual and User Guide

Since 1978 W.F. van Gunsteren has developed (at Harvard, Groningen and ETH Zürich) a set of programs for computer simulation of biomolecular systems. This set is called GROMOS (GROningen MOlecular Simulation package). Its purpose is to facilitate the research of W.F. van Gunsteren and his research group for informatikgestützte Chemie (igc)at the Swiss Federal Institute of Technology Zurich. By continuously incorporating newly developed simulation methodology, GROMOS serves as a practical repository of simulation algorithms and software of the igc group which is then made publicly available. The GROMOS sofware is currently used in more than 400 academic and industrial research groups from over 40 countries on all continents.

This book provides a detailed description of the algorithms for molecular simualtion as implemented in the most recent release, GROMOS 96, together with a host of technical background information. It contains a complete specification of the GROMOS 96 force field for biomolecular simulation. To the novice in this field it offers a practical introduction to molecular simulation through a large number of tutorial examples included with the GROMOS96 software.