Computing interaction energy between water drop and surface

[Germain]

@Nostalgic

moreover, concerning the neigh_modify exclude group carbon carbon: I think it has no effects on above output data, since it has only neglect the carbon carbon interactions.

Well you will not compute any interaction between atoms in the carbon group at all. This means that if you perform any molecular dynamics, be it NVE, NVT or whatever, they will not see one another nor will they interact during the simulation. It’s up to you to consider if this correspond to your simulation settings, but from a physics point of view, it makes little sense considering the system you describe.