ESPResSo++ 2.0: Advanced methods for multiscale molecular simulation

TL;DR

ESPResSo++ 2.0 introduces advanced multiscale simulation methods, including adaptive resolution, hydrodynamic interactions, and hierarchical strategies, enhancing molecular modeling capabilities for material science and biology.

Contribution

The paper presents new multiscale modeling tools integrated into ESPResSo++ 2.0, including adaptive resolution, hydrodynamic coupling, and domain decomposition, with improved modular software design.

Findings

Implemented adaptive resolution scheme for multiscale modeling

Coupled lattice Boltzmann solvent with molecular dynamics

Enhanced setup with automatic configuration scripts

Abstract

Molecular simulation is a scientific tool dealing with challenges in material science and biology. This is reflected in a permanent development and enhancement of algorithms within scientific simulation packages. Here, we present computational tools for multiscale modeling developed and implemented within the ESPResSo++ package. These include the latest applications of the adaptive resolution scheme, the hydrodynamic interactions through a lattice Boltzmann solvent coupled to particle-based molecular dynamics, the implementation of the hierarchical strategy for equilibrating long-chained polymer melts and a heterogeneous spatial domain decomposition. The software design of ESPResSo++ has kept its highly modular C++ kernel with a Python user interface. Moreover, it was enhanced by automatic scripts parsing configurations from other established packages providing scientists with a rapid setup possibility for their simulations.