A Practical Introduction to the C Language for Computational Chemistry. Part 3

Sphere. From Space, from Space, Sir: whence else?

Square. Pardon me, my Lord, but is not your Lordship already in Space, your Lordship and his humble servant, even at this moment?

Sphere. Pooh! what do you know of Space? Define Space.

Square. Space, my Lord, is height and breadth indefinitely prolonged.

Sphere. Exactly: you see you do not even know what Space is. You think it is of Two Dimensions only; but I have come to announce to you a Third — height, breadth, and length.

Square. Your Lordship is pleased to be merry. We also speak of length and height, or breadth and thickness, thus denoting Two Dimensions by four names.

Sphere. But I mean not only three names, but Three Dimensions.

Adapted from: 
Flatland: A romance of many dimensions by Edwin A. Abbott


In the part 2 of this tutorial, we have learnt how to use arrays and how to read atomic coordinates from a file. In th eappendix, youc an find an example of solution of the exercises given in the previous tutorial.

In this third part, we are going to learn how to generate three-dimensional coordinated of atoms in a cubic crystal lattice and how to calculate non-bonded molecular potential and the force acting among them.

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