Vir Karan
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Vir Karan
@JaGeo Yes, that's a very valid question. I personally haven't used the python interface to LAMMPS much, but from what I know of it, it's entirely equivalent to just writing...
@davidwaroquiers apologies for slacking off on this. After a bit of experimentation, I've added a `LammpsData.from_molecule` method and added different defaults as per what @gbrunin suggested. Tbh although this supports...