Section: New Software and Platforms

SAMSON-Hydrocarbons

Keywords: Algorithm - Quantum chemistry - Chemistry - Nanosystems - 3D - 3D modeling

Functional Description: Interactive quantum chemistry : This SAMSON Element demonstrates interactive quantum chemistry for small molecules at the ASED-MO level of theory. Choose the ASED-MO (atom superposition and electron delocalization) interaction model when adding a simulator through the 'Simulation' menu. The SAMSON Element also includes an App that makes it possible to visualize how the electron density evolves during interactive simulation.

Brenner interction model : This SAMSON Element contains an adaptive implementation of the Brenner interaction model. Interaction models are one of the five model categories that are used to model nanosystems in SAMSON, along with structural models (for geometry and topology), dynamical models (to represent degrees of freedom), visual models (for visual representations) and property models (to represent properties). The Brenner interaction model is a reactive bond-order potential for hydrocarbon systems. This adaptive implementation makes it possible to interactively simulate large systems. Choose this interaction model when adding a simulator through the 'Simulation' menu.

• Author: Maël Bosson

• Partner: Inria

• Contact: Stéphane Redon

• URL: http://samson-connect.net