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ANGULA : The art of fishing angles after Molecular Dynamics simulations

Mardi 21 juillet 2015 15:00 - Duree : 1 heure
Lieu : ILL 4, Seminar Room (no 163), 71 avenue des Martyrs - Grenoble

Orateur : Luis Carlos PARDO (Department of Physics and Nuclear Engineering, Polytechnic University of Catalonia, Barcelona, Spain)

The software ANGULA tries to solve this question offering a set of tools to calculate angular magnitudes, distances, energies and some geometric features as the Q-factor. The software is written in a way that at every step all the calculations are accessible (there are no "internal" results). This is done in order to offer an extreme flexibility so that correlations between angles, energies, distances and whatever other two-body magnitudes can be done.

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

Discipline évènement : (Physique)
Entité organisatrice : (ILL)
Nature évènement : (Séminaire)
Evènement répétitif : (General ILL Seminar - College 6)
Site de l'évènement : Polygone scientifique

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