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