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ravi kant wrote:
I am trying to study the properties of Argon by NVT simulation. The
configuration file of Ar which I generated fills the half of simulation
box (cuboid) with Ar atoms and rests nothing.
After running the simulation I found that some regions of cubiod
were highly packed with Ar compared to others. Then I tried g_energy to
find out diffusivity and other parameters. But they were all giving
average values. Can you please tell me the way of finding the
diffusivity values within a small space eg. within a sphere, or box of
some dimension, inside the simulation box.
If there's nothing in the manpages for these tools suitable for what you
want to do, then you're probably on your own.
Mark
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