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

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18

More about software

18.1 Introduction

This chapter includes a summary of the definitions of various structures and macros used in the programs listed in the book, descriptions of some general-purpose mathematical functions and discussion of software topics such as file and data handling needed in the case studies.

18.2 Structures and macro definitions

The use of structures to represent cartesian vectors in two and three dimensions, together with a set of macro definitions that describe frequently used vector operations, leads to more concise programs that not only are less susceptible to typing and similar errors, but that are also more readable. Here, for the convenience of the reader, all the definitions associated with vectors, and other ...

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