O'Reilly logo

The Art of Molecular Dynamics Simulation, Second Edition by D. C. Rapaport

Stay ahead with the world's most comprehensive technology and business learning platform.

With Safari, you learn the way you learn best. Get unlimited access to videos, live online training, learning paths, books, tutorials, and more.

Start Free Trial

No credit card required

9

Flexible molecules

9.1 Introduction

The rigid molecule approach described in Chapter 8 is limited in its applicability, because it is really only appropriate for small, compact molecules. Here we consider the opposite extreme, namely, completely flexible molecules of a type used in certain kinds of polymer studies. No new principles are involved, since the intramolecular forces that maintain structural integrity by holding the molecule together, as well as providing any other necessary internal interactions, are treated in the same way as intermolecular forces. Later, in Chapters 10 and 11, we will consider more complex models, in which molecules exhibit a certain amount of flexibility but are also subject to various structural constraints ...

With Safari, you learn the way you learn best. Get unlimited access to videos, live online training, learning paths, books, interactive tutorials, and more.

Start Free Trial

No credit card required