ESPResSo++: A Fast and Extensible Molecular Simulation Package for Coarse-Grained Models

Abstract

ESPResSo++ is an open-source software package for molecular dynamics (MD) simulations with a particular emphasis on coarse-grained (CG) models of soft matter systems. Written in C++ with a flexible Python interface, it is designed for high-performance computing (HPC) environments and supports massively parallel simulations through MPI. The package enables simulations of polymers, membranes, colloids and complex fluids with a wide range of interaction models and advanced algorithms.