Saturday, 17 May 2014

16:00‑19:00 Registration and Welcome reception

Sunday, 18 May 2014

09:30‑11:00 Introductory lecture: Computational Methods for Complex Molecular Systems
11:00‑11:15 Coffee break
11:15‑12:00 Basics of MBN Explorer

Short description of main features of MBN Explorer: universality, tuneable force fields, multiscale approach, computational efficiency, etc.

12:00‑13:30 Setting up the calculation

Specification of input files and formats, and instructions on how to run the program

13:30‑14:30 Lunch
14:30‑15:15 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

15:15‑15:30 Coffee break
15:30‑17:00 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

Monday, 19 May 2014

09:30‑11:00 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.
11:00‑11:15 Coffee break
11:15‑12:45 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
12:45‑13:00 Tutorial Closing and Concluding Remarks