Tuesday, February 6, 2024
From molecular dynamics simulations to stochastic models

After an introduction to modeling approaches for interpreting the molecular dynamics of complex systems in condensed phases, on the first day the students will be introduced to the state of the art methods in molecular dynamics (MD) simulation techniques through practical exercises. The goal is to guide students in viewing MD simulations as a tool for guiding/integrating stochastic modeling.

8:30-9:15 Lesson 1 – Module 1 Interpretation and simulation of dynamic processes of complex systems in condensed phases: theories and modelling approaches, quantum and classical, deterministic and stocahastic.
(A. Polimeno)
9:30-11:00Lesson 1 – Module 2Introduction to statistical mechanics: statistical ensembles, fluctuations, correlation functions. Classical, atomistic MD simulation as a source of data to interpret dynamics processes in condensed phases.
(L. Orian)
11:00-11:30Coffee break

11:30-13:00Lesson 1 – Module 3Calculation of transport coefficients, Einstein theory on fluctuations, limits of molecular dynamics simulations, coarse-graining, anhanced sampling.
(A. Ferrarini)

14:30-16:00Exercise 1

Calculation of the heat capacity and the self-diffusion coefficient of water from molecular dynamics simulations.
(S. Rampino, M. Zerbetto)
16:30-18:00Independent exercises and discussion