# RMPCDMD¶

Authors: Pierre de Buyl, Peter Colberg, Laurens Deprez, Mu-Jie Huang BSD 3-clause http://lab.pdebuyl.be/rmpcdmd/ 1.1-dev

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.

Highlights:

• 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).

Features:

• 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