[lammps-users] modelling of magnesium hydroxide

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1

Hello,

I was wondering how to describe the shell model for oxygen ions in lammps.
I have been doing this in GULP, but am completely new to LAMMPS.
Google wasn’t very helpful in the matter, so any pointers towards a good place to start reading would be useful.

Thanks a lot

2

Donat,

My guess is that LAMMPS does not have the shell potential implemented (yet), but that it could be done. Do you have a reference that describes the shell potential?

Paul