Proceedings
ISBN: 978-85-63273-33-8

### Symposium X

#### Hands-on tutorial on simulations using Reactive ForceFields: overview and applications

Scope of the Symposium

This one day tutorial will deal with the basics of computational simulations of atomistic systems. Participants will gain experience in the use of reactive potentials to describe the interactions between atoms during molecular dynamics simulations. The description of mechanical properties as well as simple chemical reactions will be addressed during the sessions. The main computational workhorse for the hands-on session will be the LAMMPS code, in which are already implemented all the reactive potentials to be discussed. The discussions and computational tests will include important reactive methodologies such as the Tersoff, COMB and ReaxFF potentials. The tutorial will be divided in two sessions as follows:
1- Session 1 (2 hours): Introduction to reactive methods and the necessary tools, including some instalation tips for common computational systems;
2- Session 2 (3 hours): Hands-on session on molecular dynamics simulations using reactive potentials. Skilled tutors will guide participants in the implementation, running and analysis of small simulations which include representative systems and chemical reactions that can be well described by the methodologies adopted during the tutorial.

Abstracts will be solicited in (but not limited to) the following areas

- [No Submission]

List of invited speakers

- Ricardo Paupitz B. dos Santos
  (Unesp - Universidade Estadual Paulista - IGCE)
- Pedro Alves da Silva Autreto
  (Universidade do ABC - UFABC)

Symposium Organizers

- Alexandre Fontes da Fonseca (Universidade Estadual de Campinas, Instituto de Física Gleb Wataghin)
- Marília J. Caldas (Universidade de São Paulo)
- Pedro Venezuela (Universidade Federal Fluminense)
- Paulo Cesar Piquini (Universidade Federal de Santa Maria)