Hi everyone, i am trying to do an adsorption script from the scratch, i am simulating now water adsorption in graphite layers to see the isotherm behavior, i am using TIP4P model and Lennard-Jones + Coulomb + Steele potentials.
I wanted to know if the Steele potential is only applied to the uncharged O atom, or also to the 2 H atoms and why.
Thank you
The Steele potential only considers Lennard-Jones (LJ) interactions.
In TIP4P, only the O atom possesses LJ interaction, so it is the only atom in the water that should be taken into account when applying the Steele potential.
The hydrogens do not interact by LJ in the TIP4P model, so should not be included.
After you run the simulations, you will see that this results in 'funny' behaviors such as H-atoms penetrating the graphite layer.
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