Friction Coefficient Calculations

Hi Dear All LAMMPS Users
There is a DNA Manipulation On Graphene substrate by SiNT Simulation in the picture.

We want to calculate Friction Coeff between SiNT and Graphene.
What are the most basic commands for this purpose?

Hello,

First, you need to decide which method/simulation/protocole you want to perform to extract the friction coefficient (i.e. imposed velocity? imposed force? or just extracting information from the thermal fluctuations?).

One suggestion: you could impose the motion of the DNA first (e.g. combine ‘velocity set’ with ‘fix setforce’), and then extract the force applied by the DNA on graphene (e.g. with variable fcm + fix ave time, or with dump custom). But that’s just one possibility out of 10+ for such problem.

LAMMPS offers a lot of options, and its probably best if you decide which command to use yourself, because you are the one who know best what simulation you want to do…

Best luck,
Simon