ESPResSo is a free, open-source software package for simulations of soft-matter systems, which is co-developed and used in the working group for most of its research.
ESPResSo is capable of doing classical Molecular dynamics simulations of many types of systems in different statistical ensembles (NVE, NVT, NPT). It contains many advanced simulation algorithms like Lattice-Boltzmann, electrostatics, electrokinetics, dipolar interactions, electrophoresis, catalytic reactions and many more. ESPResSo is controlled via Python scripts, which gives it a great flexibility.
Besides doing the regular research on different physical systems, the working group is constantly trying to improve and extend the ESPResSo software. The developement follows continuous integration practice and is active on github.
Algorithms for Long Range Interactions
A potential is defined to be short ranged if it decreases with distance quicker or similar than where is the dimensionality of the system. Electrostatic, gravitatory and dipolar interactions, present in many physical systems, are examples of long range interactions. When long range intgeractions are present in a system, the weight of the interactions comming from far particles is non negligible
Electrophoresis is one of the main techniques to separate DNA molecules by size and has shown its effectiveness in the sequencing of entire genomes, including our own. This success story also increased the demand for improved and faster sequencing methods, in order to meet the upcoming challenges.
More recently, the DNA has been investigated as a material for the self assembly of complex three dimensional structures. These structures have been investigated in the scientific community as a material for drug delivery or nanomachines. However, even the fundamental understanding of the ion dynamics in electric field driven nanopore translocation of such structures is not fully understood yet. Such systems are therefore investigated via a multi-scale approach from all-atom models to mean-field models.