I am new to materials studio and molecular dynamics. I tried to replicate a paper by Guiwu Lu et al (https://doi.org/10.1016/j.jmrt.2021.12.140).

1) I couldn't set up some parameters and would like to know more about how to create "Solvation layer". What are the parameters to be given in the amorphous cell to obtain a solvation layer that is optimal to run dynamics?

2) Should I create the Fe layer as a crystal (by adding vacuum slab) or leave it as a surface?.

3) How do I add Vacuum layer? Also at the end of dynamics even though the molecule adsorbed on the surface flatly/parallel to surface, the total energy I obtained was far off from what they had obtained in the paper (I got -1919.345 kcal/mol whereas in the paper they obtained around -50,000 kcal/mol). What could be the reason and how to overcome it?

I would also appreciate general insights on how to carry out molecular dynamics on materials studio. Answers to these questions would be of great help.