ATM Computer Simulation of Soft Matter Systems

conducted by PD Dr. Viktor Ivanov (POLY PI)

Aims:
(1) to give a theoretical introduction to computer simulation techniques
(2) to make the participants familiar with practice of molecular dynamics simulations of
some soft matter systems.

Content:
In the lectures, the participants will learn about theoretical foundation of computer
simulation techniques, e.g., molecular dynamics (MD) and Monte Carlo (MC) methods,
about practical aspects of implementation of MD and MC algorithms, about coarse-graining
and multscale simulations, etc.

In the practical part, the participants will perform own molecular dynamics (MD) computer
simulation study of a model system using freely available software package LAMMPS. For
practical exercises, the participants need to have an own computer or laptop (either
Windows, or Mac, or Linux) or a remote access to some of computer clusters of MLU.

Possible tasks are:
1) Computer simulation of phase diagram of simple liquids.
2) Computer simulation of phase diagram of polymer solutions.
3) Computer simulation of coil-globule transition in a single polymer chain.

The simulation work will request more time than two afternoons, so that some homework
after the course will be also needed. The work will be completed with a report.

Schedule:
Lectures: on each of two days from 9:15 till 12:45 (two lectures with 15 minutes break)
Practical Course: on each of two days from 14:15 till 17:45

The ATM is planned in presence, although hybrid is also possible, i.e. online option can be
offered upon request, if needed. There are no prerequisites for participation; no prior
knowledges in computer simulations are required.

Optimal number of participants: between 5 and 20 (but not limited)

Registered participants will receive more detailed information on March 23, i.e. one week
before the course begins.