Understanding Molecular Simulation: From Algorithms to Applications

Front Cover
Academic Press, 2002 - Computers - 638 pages
6 Reviews
Understanding Molecular Simulation: From Algorithms to Applications explains the physics behind the "recipes" of molecular simulation for materials science. Computer simulators are continuously confronted with questions concerning the choice of a particular technique for a given application. A wide variety of tools exist, so the choice of technique requires a good understanding of the basic principles. More importantly, such understanding may greatly improve the efficiency of a simulation program. The implementation of simulation methods is illustrated in pseudocodes and their practical use in the case studies used in the text.

Since the first edition only five years ago, the simulation world has changed significantly -- current techniques have matured and new ones have appeared. This new edition deals with these new developments; in particular, there are sections on:

· Transition path sampling and diffusive barrier crossing to simulaterare events
· Dissipative particle dynamic as a course-grained simulation technique
· Novel schemes to compute the long-ranged forces
· Hamiltonian and non-Hamiltonian dynamics in the context constant-temperature and constant-pressure molecular dynamics simulations
· Multiple-time step algorithms as an alternative for constraints
· Defects in solids
· The pruned-enriched Rosenbluth sampling, recoil-growth, and concerted rotations for complex molecules
· Parallel tempering for glassy Hamiltonians

Examples are included that highlight current applications and the codes of case studies are available on the World Wide Web. Several new examples have been added since the first edition to illustrate recent applications. Questions are included in this new edition. No prior knowledge of computer simulation is assumed.

What people are saying - Write a review

User ratings

5 stars
4
4 stars
0
3 stars
2
2 stars
0
1 star
0

LibraryThing Review

User Review  - yapete - LibraryThing

Probably the best book on Molecular computer simulations. Gives the how to and the physical reasoning behind it. If you are a grad student or researcher trying to get into this stuff, this is a great book to start with. Read full review

Review: Understanding Molecular Simulation: From Algorithms to Applications

User Review  - Cameozl - Goodreads

CH4 Read full review

Related books

References to this book

All Book Search results »

References from web pages

citeulike: Understanding Molecular Simulation (Computational ...
<b>Understanding Molecular Simulation: From Algorithms to Applications</b> explains the physics behind the "recipes" of molecular simulation for materials ...
www.citeulike.org/ user/ OndrejMarsalek/ article/ 1605654

Frenkel, Smit. Understanding molecular simulation (AP, 2002 ...
Book: Frenkel, Smit. Understanding molecular simulation (AP, 2002)(400dpi)(ISBN 0122673514)(T)(658s).djvu | Library:m_mathematics/mn_numerical ...
lib.org.by/ info/ M_Mathematics/ MN_Numerical%20methods/ MNs_Simulations%20of%20physics/ Frenkel,%20Smit.%20Understanding...

Understanding molecular simulation: From algorithms to ...
Understanding molecular simulation: From algorithms to applications, by Daan Frenkel and Berend Smit. Authors: Ratner, Mark A. Publication: ...
adsabs.harvard.edu/ abs/ 1997PhT....50g..66R

NSDL Materials Digital Library Soft Matter Wiki - Home
Title: Understanding molecular simulation : from algorithms to applications. Author(s): Daan Frenkel, Berend Smit. Edition: 2nd ...
matdl.org/ matdlwiki/ index.php/ softmatter:Understanding_molecular_simulation_:_from_algorithms_to_applications

Understanding Molecular Simulations
Computational Physics and Chemistry. Case Studies to accompany 'Understanding Molecular Simulations: From Algorithms to Applications' by Daan Frenkel and ...
molsim.chem.uva.nl/ frenkel_smit/ README.html

Understanding Molecular Simulation
Understanding Molecular Simulation: From Algorithms to Applications, 1st edition. Understanding Molecular Simulation ...
portal.acm.org/ citation.cfm?coll=GUIDE& dl=GUIDE& id=547952

livre understanding molecular simulation, from algorithms to ...
Understanding Molecular Simulation: From Algorithms to Applications explains the physics behind the recipes of molecular simulation for materials science. ...
www.lavoisier.fr/ notice/ frBEORA2LUX3Q3RO.html

Self-consistent dissipative particle dynamics algorithm
References. 1: LADD ajc, J. Fluid Mech., 271 1994 285. 2: FRISCH U., HASSLACHER B. AND POMEAU Y., Phys. Rev. Lett., 56 1986 1505. ...
www.iop.org/ EJ/ article/ 0295-5075/ 42/ 4/ 377/ node1.html

SIMU: Conferences, Workshops, Mini-workshops, Schools and Tutorials
2003 SIMU Activities. Workshops. Mesoscopic modelling of polymer Dynamics , February 3-5 organized by jp Wittmer, Marcus Müller and Patrick B. Warren. ...
simu.ulb.ac.be/ activities/ activities.html

References Atomic Scale Simulation
General Books. *D. Frenkel and B. Smit, “Understanding Molecular Simulation,” second edition, Academic Press, 2002. CLASS TEXTBOOK ...
ib.cnea.gov.ar/ ~fiscom/ links/ ceperley_books.html

About the author (2002)

Daan Frenkel is based at the FOM Institute for Atomic and Molecular Physics and at the Department of Chemistry, University of Amsterdam. His research has three central themes: prediction of phase behavior of complex liquids, modeling the (hydro) dynamics of colloids and microporous structures, and predicting the rate of activated processes. He was awarded the prestigious Spinoza Prize from the Dutch Research Council in 2000.

Berend Smit is Professor at the Department of Chemical Engineering of the Faculty of Science, University of Amsterdam. His research focuses on novel Monte Carlo simulations. Smit applies this technique to problems that are of technological importance, particularly those of interest in chemical engineering.

Bibliographic information