On Wed, Jun 15, 2016, Wong Li Zhe wrote:
>
> Was trying to analyse the density of my structure that was simulated in
> in vacuo.
A simulation "in vacuo" has a single molecule and nothing else; there is no
density--you know the mass of your molecule, but there is no "volume" in which
it is embedded, hence no way to compute the density.
Density only makes sense for periodic simulations.
....dac
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Received on Wed Jun 15 2016 - 05:00:02 PDT
