RMPCDMD

Authors:Pierre de Buyl, Peter Colberg, Laurens Deprez, Mu-Jie Huang
License:BSD 3-clause
Website:http://lab.pdebuyl.be/rmpcdmd/
Version:1.0

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.

Features:

  • MPCD collision rule for the solvent
  • Chemical activity (either catalytic at a colloid or in the bulk)
  • Rattle constrained dynamics for rigid bodies
  • 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).