Mark your calendars for the next BioExcel webinar on 14 November 2023. During this webinar, Giovanni Bussi from the International School for Advanced Studies will discuss the topic of temperature and pressure control using first-order stochastic algorithms. Don't miss this informative presentation!
In the upcoming webinar, Giovanni will discuss algorithms used for controlling temperature and pressure in molecular dynamics simulations. These algorithms play a crucial role in ensuring that the simulation results closely match the outcomes of physical experiments. Giovanni will demonstrate how these algorithms achieve an optimal balance between relaxation properties and control parameters. Additionally, he will explain how Monte Carlo techniques can be used to develop robust integrators that maintain detailed balance throughout production simulations. Finally, practical examples using the GROMACS code will be discussed to help illustrate these concepts.
