Journal of Molecular Liquids, 38 (1988) 267 Elsevier Science Publishers B.V., Amsterdam - Printed in The Netherlands

267

Book Review

Computer Simulation of Liquids, by MS. Allen and D J. Tildesley, Oxford University Press,

1987,~~. xix + 385 + microfiche, price & 45.00.

The authors call it a “How-to-do-it” book, but this is too modest a claim. The book not only

covers several simulation techniques and their applications, but also presents a solid

thermodynamical basis and very useful concepts related to the analysis of simulation data. The

authors continuously show the link between the simulations and thermodynamics and statistical

mechanics. They make clear what methods should be used in order to obtain specific quantities,

which pitfalls must be avoided and how to achieve this. They compare different methods and

algorithms indicating advantages as well as disadvantages and show how to actually embed the

algorithms in computer programs. They even suggest future developments.

The book is organized in a very logical way: the first part indicates how to model systems of

interest and covers atomic, molecular and lattice systems, intra- and intermolecular potentials and

boundary conditions. The following part treats in great detail the necessary statistical mechanics

covering topics like sampling and averaging, calculating thermodynamical properties, fluctuations,

correlation functions and long range and quantum corrections. The essences of the book are

comprised in the third part, which describes (conventional) Molecular Dynamics (MD) and Monte

Carlo (MC) simulation techniques and gives suggestions with respect to their use, dwelling on

algorithms, hard and soft atoms, rigid and non-rigid molecules, constraints, Metropolis MC,

efficient calculation, neighbour lists, handling of long range forces et cetera. The next part deals

with the analysis of results in terms of distribution and correlation functions and of the estimation

and correction of errors. In the fina! part some other simu!ation techniques and applications are

discussed, among others: smarter MC, constant-T MD, constant-P MD, non-equilibrium MD,

Brownian Dynamics, Quantum simulations, molten salts and liquid crystals. In addition 37 selected

sample routines in Fortran are provided on an enclosed microfiche [copyright resides with the

original authors], while the appendices contain some essential mathematical techniques.

The authors succeeded in presenting the wealth of information in a very compact, yet very

precise, fashion. The negative remarks to be made about this book are so few that we can give them

all: too much attention is devoted to writing and organizing the simulation programs [all readers of

this book should have enough experience with computers to understand the problems related to (the

rather straightforward) MD and MC programs]; notations are not always clear [e.g. a ‘z’ being used

for a charge and for an axis in one formula]; too little attention is paid to the specific problems

related to solutions [compared with pure liquids]; and the problem of how to arrive at “good’

potentials [which is of utmost importance] could have been tackled more thoroughly. Aside from

these points “Computer Simulations of Liquids” is an excellent book which we have been eagerly

awaiting for quite some time now. It is the perfect book for research workers who want to start

simulating, for people who want to know more about the underlying ideas of simulations and even

for experts who can use it as a reference work. There is only one more phrase to add: buy this

book!

P.S. & J.K.