Monte Carlo simulations to find the steric clashes and excluded volume of particles at different concentrations in a box

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1

Hi all,
Im new to LAMMPS and want to run monte carlo (MC) simulations to find either there are steric clashes between particles or not. Other thing is how i can find the excluded volume of any given particle at different concentration of other molecules present in the medium.

It would be great help to give some idea how I can do this. Please let me know if you want some more detail on question. Any related material and tutorials will also great help.

thanks in advance
sajid

2

Hello Sajid,

I can’t tell you how to do it in LAMMPS, as I used my own code, but in one of my papers http://dx.doi.org/10.1016/j.polymer.2010.08.054 (and references therein) you can find info on how we calculated steric effects for polymer pairs using lattice based MC and off-lattice DPD simulations. The excluded volume can be calculated e.g. from the area under the curve when you plot the integrand of the radial pair distribution function g® as function of the distance r.

Kind regards,
Markus

3

Hi all,
Im new to LAMMPS and want to run monte carlo (MC) simulations to find either there are steric clashes

Lammps is a code for MD not MC.

between particles or not. Other thing is how i can find the excluded volume of any given particle at different concentration of other molecules present in the medium.

4

You can see the compute voronoi/atom command
for a possible way to calculate exculded volume
around an atom.

Steve