How to fix position of graphene structure in LAMMPS?

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1

Dear All

I am a new in MD simulation and new user of LAMMPS. I am trying to do a simulation for graphene and CO2 system for practice. However, when I run simulation without fixing or making rigid the structure of the graphene I can found some of the CO2 molecules are adsorbed on graphene. But when I use

fix 1 all nvt temp 273.0 273.0 100.0

fix 2 graphene1 setforce 0.0 0.0 0.0

fix 3 graphene2 setforce 0.0 0.0 0.0

comments for fix the graphene in a position, then I could not found any kinds of adsorption phenomenon. What kinds of mistake I made? could anyone please help me?

Thanks in advance

2

please see my recommendation to a similar question posted yesterday.
please also understand, that this mailing list is not intended to be a classroom for learning MD.

axel.

3

Dear Axel

Thank you for your suggestion.

Certainly, its not a class room for a expart but as undergraduate student I suppose it is more than class room for me to learn LAMMPS!!

However, I am stragglin to sort out that why when I use " set force " coomand the intarection is missing, is it not possible to calculate the interaction if I use set force command ?

Thank you

4

Dear Axel

Thank you for your suggestion.

Certainly, its not a class room for a expart but as undergraduate student
I suppose it is more than class room for me to learn LAMMPS!!

http://lammps.sandia.gov/guidelines.html

5

The fix setforce doc page explains that it outputs the force on its atoms

before it reset them to zero (or whatever).

Steve