CHARMM Development Project Forums User Discussion & Questions General Chemistry Discussions Book suggestions

Hi all,

we want to buy some books dealing with "molecular modeling".

We considered the following two books:
-Molecular Modeling: Basic Principles and Applications
Hans-Dieter Höltje
-Molecular Modelling: Principles and Applications
Andrew R. Leach

Does anything speak against/for these books?
Is there anything you could recommend beside these books?

Maybe there is also something similar but newer to "Intermolecular & Surface Forces - Jacob Israelachvili" you could recommend.

Thanks for you comments and suggestions

Kind regards
blubbi

I'm not familiar with the first book, but the book by Leach provides quite a good overview of the whole field of molecular modeling, include classical dynamics simulations as well as electronic structure calculations. Another book I like but which deals almost exclusively with MD is "Understanding Molecular Simulation" by Frenkel and Smit.

I've also heard good things about the Leach book. Another book which provides a good review of condensed phase simulation methods and theory is

"Computer Simulation of Liquids"
M.P. Allen, D.J. Tildesley
Clarendon Presss, Oxford UK

ISBN 0-19-855375-7
ISBN 0-19-855645-4 (pbk)

This book and the references it contains have influenced CHARMM development for the better, esp. for Ewald and constant P methods.

I'm only familiar with the Leach book but it's really good.

Thanks so far for your suggestions.

Those two suggested books by "rmv" and "ithorpe" look interesting too. Lets see how much books we can buy :-)

Thanks again (more suggestions are welcome)

kind regards
blubbi

We've looked at this book in more detail and have found it to be heavily biased toward MC methods, with a rather limited treatment of modern MD methods.