Molecular dynamics (MD) simulations allow complex phenomena to be studied at a unique spatial and temporal resolution. While conventional simulations provide insights into processes that occur on short time scales, the study of rare events such as protein folding, chemical reactions and phase transitions remains prohibitive in many cases of interest. To extend the time scale that is accessible in MD, several enhanced-sampling methods have been developed over the years.
Along with such developments, there is a growing need for open-source software that enables the use of enhanced-sampling methods in combination with a variety of different MD codes, which are tailored for specific disciplines. In recent years, a few groups have made an effort to create interoperable, open source software, such as the PLUMED library, the COLVAR module and the SSAGES suite for advanced general ensemble simulations.
The goals of this school are to:
1) train students to use open source software for enhanced-sampling simulations across different disciplines;
2) put in contact end users with developers of enhanced-sampling methods and software to discuss the needs of the community, encourage the development of analysis tools, benchmarks and sharing protocols, promote reproducibility, and ultimately drive future developments of software for enhanced simulations.
The school will be organized into two different parts:
1) a 3-days tutorial that will involve lectures and hands-on sessions using the open source PLUMED library and the GROMACS, LAMMPS and CP2K codes. These codes are typically used for applications that are relevant to biology, condensed/soft matter and chemistry. They are not limited only to these areas, however.
2) a 3-days workshop in which the developers of various open source software packages for enhanced sampling and the developers and users of these enhanced-sampling methods will participate.
A complete program, list of invited speakers, and registration form can be found here: