Setup an ice 1h lattice

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1

Dear all,

I was wondering whether it is possible to setup an ice 1h configuration using the “lattice” command. Ice 1h consists of two interpenetrating lattices with a hexagonal closed packed stacking arrangement (http://www.uwgb.edu/dutchs/Petrology/Ice%20Structure.HTM).
Can LAMMPS easily handle that, or would it be better to write a separate script? I don’t care about the hydrogen atoms, because I am using a course-grained water model (mW).

Thanks,
Peter

2

You can use the sequence

lattice …
create_atoms …

multiple times, e.g. to create 2 overlaid inter-penetrating lattices.

It’s up to you to insure the final set of atoms is non-overlapping
and correctly aligned.

Steve

3

Thanks Steve!

I was not aware of that. I will figure out how to do it and compare it to a reference structure. Once I get it right, I will update the list with the solution.

Peter