Pierre de Buyl, Peter Colberg, Laurens Deprez, Mu-Jie Huang


BSD 3-clause





RMPCDMD is a software for the simulation of colloids via Molecular Dynamics, embedded in a MPCD fluid. Ready-to-execute simulation programs are provided for the dimer nanomotor in Periodic Boundary Conditions (PBC), the forced Poiseuille flow or for N colloids in PBC. These programs only require the setting of parameters in the ad-hoc text file for execution.


  • The simulation of dimer nanomotors, reproducing the pioneering work of Rückner and Kapral [RK07] is well tested.

  • This code is a research code, so other features are probably under development. This should not prevent you from using it!

  • We have a Tutorial on nanomotor simulations.

  • If you use this code, the appropriate citation is [dBHD17] (the bibtex data is in CITATION). Consider citing the paper also if you use the present resources (documentation, algorithm, tutorial).


  • MPCD collision rule for the solvent

  • Chemical activity (either catalytic at a colloid or in the bulk)

  • Rattle constrained dynamics for rigid bodies

  • Quaternion-based rigid-body Molecular Dynamics

  • Walls (specular, bounce-back, virtual particles)

  • Hilbert curve based spatial sorting of solvent particles

  • H5MD trajectory file output [dBCH14]

  • Fortran 2008 codebase using modules and no global variable

  • OpenMP multithreaded operation

Development and contact information:

  • Development of the code takes place on GitHub.

  • The contact for RMPCDMD is the main author, Pierre de Buyl.

  • Bug reports are welcome either by email or via GitHub issues

The source code features inline comments, published with Doxygen: api.

The use of the Hilbert curve sorting and of the Threefry Random Number Generator ([SMDS11]) is inspired by Peter Colberg’s code nano-dimer [Col15].

Download the documentation as a pdf file (does not have api links).