ESPResSo++ 2.0: Advanced methods for multiscale molecular simulation

Guzman, Horacio V.; Tretyakov, Nikita; Kobayashi, Hideki; Fogarty, Aoife C.; Kreis, Karsten; Krajniak, Jakub; Junghans, Christoph; Kremer, Kurt; Stuehn, Torsten

doi:10.1016/j.cpc.2018.12.017

Title: ESPResSo++ 2.0: Advanced methods for multiscale molecular simulation

Journal Article · Thu Jan 03 00:00:00 EST 2019 · Computer Physics Communications

DOI:https://doi.org/10.1016/j.cpc.2018.12.017· OSTI ID:1492611

^[1]; Tretyakov, Nikita ^[1]; Kobayashi, Hideki ^[1]; Fogarty, Aoife C. ^[1]; Kreis, Karsten ^[1];

^[2];

^[3]; Kremer, Kurt ^[1]; Stuehn, Torsten ^[1]

Max Planck Institute for Polymer Research, Mainz (Germany)
KU Leuven Department of Computer Science, Leuven (Belgium)
Los Alamos National Lab. (LANL), Los Alamos, NM (United States)

We report that molecular simulation is a scientific tool used in many fields including material science and biology. This requires constant development and enhancement of algorithms within molecular simulation software 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. Furthermore, it has been enhanced by automatic scripts that parse configurations from other established packages, providing scientists with the ability to rapidly set up their simulations.

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Research Organization:: Los Alamos National Lab. (LANL), Los Alamos, NM (United States)

Sponsoring Organization:: USDOE Laboratory Directed Research and Development (LDRD) Program

Grant/Contract Number:: 89233218CNA000001; AC52-06NA25396

OSTI ID:: 1492611

Report Number(s):: LA-UR-18-24195

Journal Information:: Computer Physics Communications, Vol. 238; ISSN 0010-4655

Publisher:: ElsevierCopyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 17 works

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