Molecular dynamics of graphene and carbon nanotubes

José Guillermo Méndez Bermudez

Academical Center of Valles of the University of Guadalajara, Mexico

The purpose of this workshop is to introduce to Molecular Dynamics (MD) of different systems; fluids, solids and nanotubes. We use Gromacs package to develop all the MD exercise. The course is for a basic – intermediate level. The workshop will be in Spanish.



-Basic UNIX commands, introduction to MD and Gromacs package

-MD of 1-octanol

-Desorption of contaminants from grahene sheet.

-Absorption of liquids/gas in nanotubes of carbon


Requirements: Laptop with Linux or Mac operative system. In the case of Windows you need to partition your hard disk to install Ubuntu. You would install, before the workshop, Gromacs package, gfortran, VMD (Visual Molecular Dynamics), Avogadro, Packmol and one plotter like; grace, grapher or any other that you know. See the attached file. If you have some question to install any software, send me an email to