Hi all,
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. Ravi IIT Kanpur India
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