Equiliberating confined water with graphite sheets

Dear All,

I have a system of ice block of which a thickness of 7.9nm was melted and changed to liquid water at 300.0K. This block is confined by two graphite blocks each consists of 16 zig-zag edge graphene layers. I want to run a NVE simulation for water box with having graphene sheets under NVT ensemble at 230.0K. Water molecules are modeled using all-atom TIP4P/ice water model and force field parameters for graphene sheets are hired from AMBER.

When I run the simulation, it stops at 0 step and shows me the error of

logfiles_MD_simulation (10.2 KB)

Hello Amir,

Many things can go wrong at the same time with a setup like this (large forces, bad potential parameters, far-from-equilibrium initial geometry). Would you mind share your input file with us so that we can help meaningfully? Also, share the paper from where you got the potential parameters.


ice_graph_seeding.lmp (7.31 KB)

Baig Abdullah,

Forgot to say that those parameters in that table correspond to AMBER force
field for carbon atoms of graphene sheets. I exactly used those values into
the force field parameters for carbon atoms. Please let know if those
values were implemented correctly into my Lammps script file and what is
wrong here.

Thank you,