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README.md

RMPCDMD: Reactive MultiParticle Collision Dynamics - Molecular Dynamics

Homepage: RMPCDMD (includes documentation)
License: BSD 3-clause, see LICENSE.

Build Status

RMPCDMD is a collection of Fortran modules and programs for the mesoscopic modeling of chemically active fluids with embedded colloids.

Status

RMPCDMD is ready to use for chemically powered dimer nanomotor simulations. A former version of this code, still available in the branches trs and trs_two_prod, was used to obtain the results presented in P. de Buyl and R. Kapral Nanoscale 5, 1337-1344 (2013) and P. de Buyl, A. S. Mikhailov and R. Kapral EPL 103, 60009 (2013).

The current version has been totally refactored to remove the use of global variables, enable testing and enable OpenMP multithreaded operation.

Citation

RMPCDMD is presented in the article RMPCDMD: Simulations of colloids with coarse-grained hydrodynamics, chemical reactions and external fields, Journal of Open Research Software (JORS) 5, 3 (2017) doi - arXiv:1608.04904

Please cite this paper if you use RMPCDMD in a research work. A bibtex entry is provided in the CITATION file.

Requirements

RMPCDMD has the following requirements:

See the documentation for installation instructions for Linux and OS X.

Contact

Contributors

Peter Colberg: general programming improvements, OpenMP, debugging
Laurens Deprez: single colloid setup, gravity field and corresponding bounce-back, shake/rattle for dimers
Mu-Jie Huang: parts of the tutorial