simonamadeus / mpmdp

Multi purpose molecular dynamics package

Multi purpose molecular dynamics package (MPMDP).

Features:

• Harmonic bonds
• Harmonic angles
• Lennar-Jones pair interactions
• DPD
• Hybrid particle-field molecular dynamics -> with classical interactions and Gaussian convolution of atomic denisities with FFT
• Shear flow (Non-eq.)
• Thermostats: Berendsen, Andersen, Lowe-Andersen

In progress:

• Different particle types
• Multi particle collision dynamics

Tools

• RDF
• MSD
• E2E autocorrelation & relaxation time (polymers)
• Viscosity calculation

Running the code:

Julia packages to install before running:

import Pkg; Pkg.add("Formatting"); Pkg.add("Distributions"); Pkg.add("ProgressMeter"); Pkg.add("Debugger"); Pkg.add("Statistics"); Pkg.add("LinearAlgebra"); Pkg.add("Random"); Pkg.add("FFTW")

Runing the code.

You will need an input file, typically called input.data and a control file, typically named control.txt. Run with the following command:

julia /your/path/MPMDP/source/start.jl