I want to perform a MD simulation in LAMMPS for a water droplet impacting a rough Copper surface at an assigned velocity and then nucleate this droplet into ice.
I have made the droplet structure and the substrate surface individually using ATOMSK. I'm able to equilibrate the structures in LAMMPS individually as well - both at 250K which is the target temperature. However, the output from the two equilibration (droplet and copper substrate) yields two data files using the "write_data" command that need to be combined in order to obtain the final system.
My query is on what will be the best technique to merge these data files for a final equilibrated structure that can be used in LAMMPS. Any help or insight is appreciated.
Even after merging, it is necessary to equilibrate the merged system.
I don't know how LAMMPS works, but I would go to create a single system of Cu and a water droplet with a gap, fixed those systems during energy minimization and equilibration, and then during MD (without restraints), Cu or droplet will be pulled towards the other partner for an impact study.
This could replicate the experimental (natural) system.
Hello,
The following article might help you.
https://doi.org/10.1007/s10404-021-02455-6
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