[gmx-users] finding diffusivity at desired region in a simulation box

ravi kant ravikant0123 at gmail.com
Tue Feb 27 17:41:21 CET 2007

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.


IIT Kanpur

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