July 08, 2019
The training course on Multiscale Computational Methods for Complex Molecular Systems will take place in Rethymno, Crete, Greece on October 02-03, 2019. The course will be part of the 1st Training School of the COST Action TUMIEE. About 30 PhD students and early-career researchers are expected to participate in this training.
The hands-on tutorial will explore physical models and computational approaches used for the simulations of Meso-Bio-Nano (MBN) systems and the investigation of their structure and dynamics at the atomic level of detail. The course will be based on practical exercises with the universal computational package MBN Explorer and MBN Studio - a special graphical user interface and multitask toolkit for MBN Explorer.
In particular, the case studies of atomic clusters, nanoparticles, biomolecular systems, nanomaterials, composite materials and material interfaces, crystalline, liquid and gaseous systems, thermo-mechanical properties of materials, dynamical, collision, chemical and irradiation driven multiscale phenomena will be discussed. Relevant physical concepts, mathematical techniques and computational methods will be introduced, including force fields and algorithms used in molecular modeling, molecular dynamics, and Monte Carlo simulations on parallel computers.