skip to content

Yusuf Hamied Department of Chemistry

Prof Daan Frenkel sitting by computer smiling at camera

Professor Daan Frenkel, courtesy @ChemistryPhotography

Like many researchers, Emeritus Professor Daan Frenkel found that lockdown gave him an unexpected gift – time.

Daan seized the opportunity to write the third edition of Understanding Molecular Simulation, with co-author Berend Smit, a Professor of Chemical Engineering at EPFL and Adjunct Professor at the University of California, Berkeley.

Daan and Berend wrote the first edition of the classic text in 1996, and because of the book’s popularity and the rapid changes in the simulation world, the second edition was published only five years later in 2001.

The third edition will be published on 1 July 2023 by Academic Press.

Popular handbook

The text has become a popular handbook which is used worldwide by computational physicists. The second edition has been cited over 20,000 times since it appeared more than 20 years ago.

Daan says: "In 2002 we planned to have a new edition in 2008. But then Berend moved to Berkeley, next I moved to Cambridge, then Berend moved to the EPFL, then I became Head of Department [Daan was Head of the Department of Chemistry from 2011-2015].  I restarted some work in 2010, but I only could work full time on the book with the lockdown and I did."

Understanding Molecular Simulation is designed to help scientists understand the principles underlying computer simulation techniques and thereby improve the efficiency of their simulation programs. Computer simulators are continuously confronted with questions concerning the choice of a particular technique for a given application. The book explains the physics behind the ‘recipes’ of molecular simulation, and includes illustrations and case studies.

New edition

Daan writes in the preface to the new edition that since the second edition the community of people using molecular simulations has grown tremendously. He says: “An appreciable fraction of all recent molecular simulations are reported in papers that report also, or even primarily, experimental work.” Daan notes this influx of new users has gone hand-in-hand with the increasing availability of powerful simulation packages, but reflects that this creates a much larger need for information about the techniques used inside the packages.  

The text has been fully updated to include recent developments in molecular simulation, including new chapters on computer ‘measurements’ and algorithmic advances. It also touches for the first time on the massive carbon footprint of computing, noting that sourcing sustainable electricity and computing more efficiently will be critical to meeting net carbon zero goals.

Daan is a Foreign Member of the Royal Society, a member of the Royal Netherlands Academy of Arts and Sciences, and has received many prizes including the 2015 Bakhuis Roozeboom Medal, the 2016 Boltzmann Medal and the 2022 Lorentz Medal. He was Head of the Department of Chemistry from 2011-2014.

Promotional code

A promo code of CHEM30 can be used for a 30% discount and free shipping of the book.