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1. Basic principles
1.1 Material modeling
An atom is a particle with non-zero volume and mass. The atom has six degrees of freedom: three directions of translation and three axes of rotation. The dynamics of an atom are therefore described by its Cartesian and angular coordinates, its momentum and its angular momentum. Three types of modeling are used, depending on the nature of the material studied.
Point mass
Atoms whose interactions are represented by a spherically symmetrical potential field can be modeled by point masses. Dynamics then depends only on Cartesian coordinates and momentum, which are determined over time by integrating Newton's equation if the atom can be considered as a classical particle (this criterion...
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Basic principles
Potentials
References
Websites
Below are just a few links to information on program libraries, the use of computer resources, online courses and much more. The list is far from exhaustive, but the links offered on these sites represent a very interesting opening onto the community of molecular dynamics users.
IDRIS (Institut de développement et de ressources en informatique scientifique du CNRS) is both a resource...
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