Dear all
In my simulation box including 2 immiscible fluids I need to find the volume of each fluid. I would be appreciated if I have your advice. using thermo_style we have volume of the entire of the system not an specific group/
Dear all
In my simulation box including 2 immiscible fluids I need to find the
volume of each fluid. I would be appreciated if I have your advice. using
thermo_style we have volume of the entire of the system not an specific
group/
determining the volume of a group of atoms is a recurring question in
this mailing list.
you may want to search for previous discussions on the subject.
it cannot be computed exactly, as the exact extent of a single
particle is an ill-defined property on the atomic scale.
what can be done is to take the cell volume and come up with some way
to partition it, e.g. use the average volume of a particle in bulk or
use some strategy like voronoi tesselation.
if your system is a periodic system without any walls or vacuum
regions, voronoi tesselation seems like a viable option, but since
your description is too vague, it is impossible to give a more
specific suggestion.
axel.