Regensburg 2019 – wissenschaftliches Programm
CPP 25.35: Poster
Dienstag, 2. April 2019, 14:00–16:00, Poster B1
Hoobas: A python-based flexible molecular builder — •Martin Girard1, Annaliese Ehlen2, Anisha Shakya2,3, Tristan Bereau1, and Monica Olvera de la Cruz2 — 1Max Planck Institute for Polymer Physics, Mainz, Germany — 2Department of Material Science and Engineering, Northwestern University, Evanston, IL, USA — 3Center for Soft and Living Matter, Institude for Basic Science, Ulsan, South Korea
Molecular dynamics has emerged as a powerful and efficient tool to study soft matter. As the computing power available increases, so does the complexity of studied systems. In order to perform a simulation, initial positions and topologies must be built. A few tools already exist, but are generally very specific in terms of systems they can build. Here, we introduce Hoobas, a molecular building tool able to handle very general systems and nearly arbitrary polydispersity using a prototype-builder design pattern. As examples, we show building of DNA-coated colloidal crystals, lipid membranes and random hyperbranched polymer melts. The objects provided are easily extensible to other topologies.