Mathematica gives us a very useful and simple way to visualize Molecular Dynamics (MD) simulations. Mathematica is used to animate the motion of ions from the results of MD ...

All atom molecular dynamics (MD) models provide valuable insight into the dynamics of biophysical systems, but are limited in size or length by the high computational ...

This is a Mathematica package for the two-dimensional classical molecular dynamics calculuation of the Lenerd-Jones potential system.

Using molecular dynamics (MD) simulation to a classical 2D easy plane ferromagnet with Dzyaloshinsky-Moriya (D-M) interaction we have found the dependence on the external ...

Symmetry and group theory provide us with a rigorous method for the description of the geometry of objects by describing the patterns in their structure. In chemistry it is a ...

A new stochastic collision model for molecular dynamics (MD) simulations at constant temperature is presented. It is based on impulsive collisions between system particles ...

A simple hierarchical data structure (tree) and associated set of algorithms (written in Mathematica) have been developed that permit the direct manipulation of the topology ...

The present paper deals with the development of a Mathematica package of programs for handling quantum mechanical equations involving commutators and unitary transformations. ...

Normal modes of molecular vibration lie at the heart of understanding the absorption of infrared light by molecules. These notebooks were developed to accompany an ...