Regensburg 2016 – wissenschaftliches Programm

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DY: Fachverband Dynamik und Statistische Physik

DY 28: Poster - Complex Fluids, Granular Matter, Glasses

DY 28.1: Poster

Dienstag, 8. März 2016, 18:15–21:00, Poster C

Simple and efficient implementation of the Hamiltonian Adaptive Resolution Simulation (H-AdResS) scheme in LAMMPS — •Maziar Heidari, Robinson Cortes-Huerto, and Raffaello Potestio — Max Planck Institute for Polymer Research, Mainz, Germany

Computational studies of complex molecular systems often require the usage of multiscale strategies that access simultaneously various time and length scales. The Hamiltonian adaptive resolution simulation scheme (H-AdResS) is a dual-resolution simulation method that joins models with different levels of complexity for the same system within a global Hamiltonian framework. In the past, this method has been implemented in several specific-purpose softwares, in-house modifications of the GROMACS package, and, most notably, the ESPResSo++ platform.

Here we present an efficient implementation of the H-AdResS scheme in the LAMMPS simulation package. The latter is provided with simple extensions of the available potential energy functions and simulation algorithms. Minimal additions in the input files are sufficient to set up a dual-resolution simulation. The algorithmic workflow and the practical usage are explicitly discussed. This implementation is validated by studying thermodynamic properties of prototypical molecular liquids.