Hi sir

I am planning to do some simulation about the distribution of rod-shaped particles in poiseuille flow, I would like to use one spherical particles to represent water molecules, and also bound several spherical particles in a line as rod-shaped particles. The pair_style I choose for the interaction of rod-shaped particles and water particles is lj/cut, but I don’t know how to choose the pair coefficients for the interaction. could you please tell me how to choose the right sigma and epsilon value for my simulation?

Best regards

Yihua Zhou

Hi sir

I am planning to do some simulation about the distribution of rod-shaped

particles in poiseuille flow, I would like to use one spherical particles

to represent water molecules, and also bound several spherical particles in

a line as rod-shaped particles. The pair_style I choose for the interaction

of rod-shaped particles and water particles is lj/cut, but I don't know how

to choose the pair coefficients for the interaction. could you please tell

me how to choose the right sigma and epsilon value for my simulation?

this is a question best answered by studying the published

literature rather than asking random people on a mailing list.

i also advise you to have a look at some publications describing

how to parameterize a potential in general.

the short answer to your question is:

you choose the parameters so that you get a good

description for what your model is supposed to represent.

there is not *the* set of parameters for 'some rod made from lj spheres'.

axel.

You probably also want to bond the particles together

in a linear chain (bond_style command) and make the chain inflexiible

via angle terms (angle_style command).

Steve