Guillaume Fraux

I agree that this functionality is something we want to have, because if is widely useful: one can use it to implement free energy computations, grand canonical MD, fractional component...

Yep, another trait could work too, storing the scaling parameters in `Interactions`. This would be the best way to do it if you need the code quickly. However, I would...

OK, if we want/need to also change the bonds parameters and the mass and so on, the solution with restriction is not very good. I think the proposition (1) could...

See http://www.sciencedirect.com/science/article/pii/037026938791197X for the paper describing this method.

> A question popping into my mind would be: what happens when NVE is performed and temperature drops considerably? > > @g-bauer in https://github.com/lumol-org/lumol/issues/51#issuecomment-257723795 I do not remember, but I...

I agree this is nice to have, but I would not add a separated table for that. As combining rules mainly (only?) make sense for Lennard-Jones, we can reuse the...

Thanks for opening this issue! I don't know much about how PIMD/PIMC are usually implemented. For example with PIMD, using 10 beads per atom you are in practice running 10...

> For adsorption, you would still need the grid positions to compute the interactions with the adsorbent, right? I am not sure what you mean here. You don't need the...

Yes, the initial step is pretty long, that why you run it as a separated simulation, and you save the result to the disk. You don't need to sample orientation,...

I like the third proposition: it make things explicit, while maintaining readability of the code.