Saturday, 25 October 2014
| 13:00‑14:15 | Registration and Welcome reception |
| 14:30‑16:00 | Introductory lecture: Computational Methods for Complex Molecular Systems |
| 16:00‑16:30 | Coffee break |
| 16:30‑17:15 | Basics of MBN Explorer Short description of main features of MBN Explorer: universality, tuneable force fields, multiscale approach, computational efficiency, etc. |
| 17:15‑17:45 | Setting up the calculation Specification of input files and formats, and instructions on how to run the program |
| 17:45‑18:30 | Overview of the examples library Overview of the MBN Explorer examples library, which contains the trial case studies representing certain physical experiments and demonstrating capacities of the program |
Sunday, 26 October 2014
| 9:30‑11:00 | Overview of case studies I: Modelling nanomaterials Investigation of structural and mechanical properties of nanostructured materials, including a composite material – fullerene-based nanowire Dynamical and collision processes MD simulation of dynamical processes occurring in organic and inorganic materials |
| 11:00‑11:30 | Coffee break |
| 11:30‑13:00 | Overview of case studies II: Mechanical properties of materials Investigation of mechanical properties of crystalline, nanostructured and amorphous materials by means of MD simulations of the nanoindentation process Propagation of particles through medium MD simulations of propagation of particles in various media, such as heterocrystalline structures, bent crystals, amorphous materials, solids, nanotubes, biological environment, etc. |
| 13:00‑14:30 | Lunch |
| 14:30‑16:00 | Overview of case studies III: Pattern formation and evolution Application of the stochastic Monte-Carlo-based dynamics for the analysis of fractal growth and post-growth relaxation processes Biomolecular damage: Thermo-mechanical mechanism Exploration of dynamical processes related to the thermo-mechanical damage of molecular and biomolecular systems |
| 16:00‑16:15 | Tutorial Closing and Concluding Remarks |