Editors Peter Deuflhard Alan E.Mark Konrad-Zuse-Zentrum Berlin(ZIB) Laboratorium fuir Physikalische Chemie Takustrasse 7 ETH Zentrum D-14195 Berlin-Dahlem,Germany CH-8092 Zurich,Switzerland deuflhard@zib.de mark@igc.phys.chem.ethz.ch Jan Hermans Sebastian Reich Department of Biochemistry Department of Mathematics and Biophysics and Statistics University of North Carolina University of Surrey Chapel Hill,NC 27599-7260,USA Guildford,Surrey GU2 5XH, hermans@femto.med.unc.edu United Kingdom s.reich@surrey.ac.uk Benedict Leimkuhler Department of Mathematics Robert D.Skeel University of Kansas Department of Computer Science 405 Snow Hall University of Illinois Lawrence,KS 66045,USA 1304 West Springfield Avenue leimkuhl@math.ukans.edu Urbana,IL 61801-6631,USA skeel@cs.uiuc.edu Front cover figure created by Thomas Steinke and Olaf Paetsch, Konrad-Zuse-Zentrum(ZIB),Berlin-Dahlem,Germany Mathematics Subject Classification (1991):34C35,65-06,68-06,70-06,81-06,82-06,92-06 Cataloging-in-Publication Data applied for Die Deutsche Bibliothek-CIP-Einheitsaufnahme Computational molecular dynamics:challenges,methods,ideas;proceedings of the 2nd International Symposium on Algorithms for Macromolecular Modelling,Berlin,May 21-24,1997;with 22 tables/Peter Deuflhard...(ed.).- Berlin;Heidelberg;New York;Barcelona;Hong Kong;London;Milan;Paris;Singapore;Tokyo:Springer,1999 (Lecture notes in computational science and engineering;4) ISBN3-540-63242-5 ISBN 3-540-63242-5 Springer-Verlag Berlin Heidelberg New York This work is subject to copyright.All rights are reserved,whether the whole or part of the material is concerned,specifically the rights of translation,reprinting,reuse of illustrations,recitation, broadcasting,reproduction on microfilm or in any other way,and storage in data banks.Duplication of this publication or parts thereof is permitted only under the provisions of the German Copyright Law of September 9,1965,in its current version,and permission for use must always be obtained from Springer-Verlag.Violations are liable for prosecution under the German Copyright Law. Springer-Verlag Berlin Heidelberg 1999 Printed in Germany The use of general descriptive names,registered names,trademarks,etc.in this publication does not imply,even in the absence of a specific statement,that such names are exempt from the relevant protective laws and regulations and therefore free for general use. Cover Design:Friedhelm Steinen-Broo,Estudio Calamar,Spain Cover production:design production GmbH,Heidelberg Typesetting:Camera-ready by Sebastian Reich SPIN 10568830 46/3143-5 4321o-Printed on acid-free paper