THE ART OF MOLECULAR DYNAMICS SIMULATION
The extremely powerful technique of molecular dynamics simulation involves solv-
ing the classical many-body problem in contexts relevant to the study of matter at
the atomistic level. Since there is no alternative approach capable of handling this
broad range of problems at the required level of detail, molecular dynamics meth-
ods have proved themselves indispensable in both pure and applied research. This
book is a blend of tutorial and recipe collection, providing both an introduction to
the subject for beginners and a reference manual for more experienced practition-
ers. It is organized as a series of case studies that take the reader through each of
the steps from formulating the problem, developing the necessary software, and
then using the programs to make actual measurements.
This second edition has been extensively revised and enlarged. It contains a sub-
stantial amount of new material and the software used in the case studies has been
completely rewritten.
Dennis Rapaport received his B.Sc. and M.Sc. degrees in physics from the Uni-
versity of Melbourne, and his Ph.D. in theoretical physics from King’s College,
University of London. He is a Professor of Physics at Bar-Ilan University and is
currently departmental chairman. He has held visiting appointments at Cornell Uni-
versity and IBM in New York, is an Adjunct Professor at the University of Georgia
and a Fellow of the American Physical Society. His interest in computer modeling
emerged during his undergraduate years and his present research interests include
both the methodology of molecular dynamics simulation and its application to a
variety of fields.
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