RMPCDMD: Simulations of Colloids with Coarse-grained Hydrodynamics, Chemical Reactions and External Fields

Pierre de Buyl; Mu-Jie Huang; Laurens Deprez

doi:10.5334/jors.142

RMPCDMD: Simulations of Colloids with Coarse-grained Hydrodynamics, Chemical Reactions and External Fields

Journal of Open Research Software

Volume 5 (2017): Issue 1

By: Pierre de Buyl , Mu-Jie Huang and Laurens Deprez

Open Access

|Jan 2017

Abstract

The RMPCDMD software package performs hybrid Molecular Dynamics simulations, coupling Multiparticle Collision Dynamics to model the solvent and Molecular Dynamics to model suspended colloids, including hydrodynamics, thermal fluctuations, and chemically active solvent particles and catalytic colloids. The main usage of RMPCDMD is the simulation of chemically powered nanomotors, but other setups are considered: colloids in the presence of a thermal gradients or forced flows. RMPCDMD is developed in Fortran 2008 with OpenMP for multithreaded operation and uses the HDF5-based H5MD file format for storing data. RMPCDMD comes with documentation and a tutorial for the simulation of chemically powered nanomotors.

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DOI: https://doi.org/10.5334/jors.142 | Journal eISSN: 2049-9647

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Language: English

Submitted on: Aug 17, 2016

Accepted on: Dec 7, 2016

Published on: Jan 11, 2017

Published by: Ubiquity Press

In partnership with: Paradigm Publishing Services

Publication frequency: 1 issue per year

Keywords:

Fortran,

© 2017 Pierre de Buyl, Mu-Jie Huang, Laurens Deprez, published by Ubiquity Press
This work is licensed under the Creative Commons Attribution 4.0 License.

Volume 5 (2017): Issue 1