Gromacs practical workshop: a review

In October 2018, the Latvian Institute of Organic Synthesis held Gromacs practical workshop with the aim to introduce the Baltic scientists with the possibilities of using this software in various scientific fields where it is necessary to understand and model the behaviour of molecules on the atomic level.

Gromacs is one of the most widely used software for dynamical simulations of biomolecules. It can be used for modelling various chemical, biological, and physical processes on the level of atoms. Gromcas can assist in explaining experiment results, reducing the cost of laboratory experiments by substituting them with computer simulations in part, and proposing ideas for influencing various molecular processes.

The workshop was hosted by lecturers from Sweden — Mark Abraham, Cristian Blau and Paul Bauer. Participants from Latvia, Estonia and Russia had the opportunity to share their knowledge and experience. During the practical workshop, participants learned about the development of GROMACS and GROMACS software. Lecturers started the workshop by introducing the participants with the main principles of molecular dynamics. One of the key applications of molecular dynamics is to find the minimum energy arrangement of molecules. The second day of the workshop was dedicated to other topics and fields where GROMACS software is used and to discussions about how it can be used for ion fluid simulations.

GROMACS practical workshop was visited by interesents from the Baltic States, Russia and the UK.

The agenda and presentations are still available: