ESPResSo and Python: Versatile Tools for Soft Matter Research
Notes from the Organizers
Due to the uncertainty related to the current Covid-19 situation, we have decided to virtualize the school, although maintaining the highly interactive format. Hands-on sessions will be tutored by experienced ESPResSo users and developers in small groups of participants, remotely via videoconferencing. There will be additional opportunities for scientific exchange during the social event, the user & developer meeting and the interactive talks.
The originally planned dates for the school are maintained. The coding sessions will take place in the afternoon, Central European Summer Time (UTC+02:00). Some tutoring groups could start earlier or later to accommodate for participants from different time zones, if there is sufficient interest.
Although this course is offered online, it is not designed as a MOOC: participation will be highly interactive, which limits the number of participants we can accept in the tutoring sessions. When registering for this course, please mention whether you are interested in taking part in the tutoring, or if you're just interested in watching the lectures and talks. The lectures and talks will be recorded and made available on our website after the event, accessible to everyone enrolled in this course.
In this school, participants learn to conduct simulations in the fields of statistical physics, soft matter and active matter using the software ESPResSo (espressomd.org). It is an open-source particle-based simulation package with a focus on coarse-grained molecular dynamics models. In addition, it offers a wide range of schemes for solving electrostatics and magnetostatics, hydrodynamics, electrokinetics, as well as algorithms for active matter, rigid bodies, and chemical reactions. ESPResSo consists of an MPI-parallelized simulation core written in C++ and a scripting interface in Python. This allows for good interoperability with other science and visualization tools for Python.
After an introduction to particle-based simulations and the simulation software, a wide range of topics will be covered: colloids, gels, polymers, magnetic fluids, and active matter. Lectures will provide an introduction to the physics and simulation model building as well as an overview of the necessary simulation algorithms such as electrostatics and hydrodynamics solvers. During the afternoon, participants will practice running simulations in hands-on sessions with the help of developers of the software. Participants can also get advice on their specific simulation projects. The final day of the school will be dedicated to research talks on projects that have been conducted using ESPResSo.
- Analysis and management of scientific data
- Basic simulations in ESPResSo and Python
- Understanding and quantifying simulation errors
- Polymer melts
- Polyelectrolyte electrophoresis
- Colloids and gels
- Long-range interactions, electrostatics, magnetostatics, P3M algorithm
- Hydrodynamic interactions, lattice-Boltzmann method
- Molecular dynamics
- Rigid body mechanics, virtual sites
- Magnetic fluids
- Active matter
- Monte Carlo
Jean-Noël Grad (University of Stuttgart) - Organiser
Christian Holm (University of Stuttgart) - Organiser
Rudolf Weeber (University of Stuttgart, Institute for Computational Physics) - Organiser