If the molecules don't interact, why can't you just put them all in
the same box? Basically this would be an ideal gas simulation.
Stan
If the molecules don't interact, why can't you just put them all in
the same box? Basically this would be an ideal gas simulation.
Stan
Hi, Stan. I can’t do that, because then atoms belonging to the same molecule could get very far apart (i.e. the “solution” would be orders of magnitude more dilute), and this would probably destroy the crystallite-nucleation behavior I’m trying to study. So, each molecule has to be confined in a manner which sets the solution concentration to a specified value set by the size of the local box.
Thanks,
Rob