The most important quantities obtained from ANGULA are the five Euler angles and the distance that fully determines the position and orientation of two molecules in space. However, the flexibility of ANGULA allows also to select portions of space, i.e. of the variables (r,θ,φ) defining the position of one molecule, to study any other variable of interest in that region such as the interaction energy or dipole-dipole correlations. We will see this feature of ANGULA at work by studying the structure of liquid water. The program is also useful to study successive hydration shells around a central molecule. We will show some examples in which position and orientation of water molecules around molecules of biological interest is performed. Finally we will show a recent feature of this software that allows applying information theory concepts to the structure of liquids that can be related to the excess entropy of a liquid.

Contact : dubouloz@ill.fr