RMPCDMD: Reactive MultiParticle Collision Dynamics - Molecular Dynamics
RMPCDMD is a collection of Fortran modules and programs for the mesoscopic modeling of chemically active fluids with embedded colloids.
RMPCDMD is ready to use for chemically powered dimer nanomotor simulations.
A former version of this code, still available in the branches
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
The current version has been totally refactored to remove the use of global variables, enable testing and enable OpenMP multithreaded operation.
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.
RMPCDMD has the following requirements:
- A Fortran 2008 compiler (e.g. gfortran ≥ 4.7 with support for OpenMP ≥ 3.1)
- A Fortran enabled HDF5 installation
- GNU Make
See the documentation for installation instructions for Linux and OS X.
- The contact for RMPCDMD is the main author, Pierre de Buyl.
- Bug reports are welcome either by email or via GitHub issues.
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