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.
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Abstract Submission
FAPESP Application
Manuscripts publication
Symposium System
Posters Printing Service
Important Dates
Symposium proposal submission
Until February 11th
Abstract submission
Until May 30th
Until June 15th
Notification of the abstracts status
July 12th
Deadline for abstracts modifications
July 21th
Notification of the accepted abstracts
July 22th
Deadline for extended abstracts
Until August 22th
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