[gmx-users] finding diffusivity at desired region in a simulation box
ravikant0123 at gmail.com
Tue Feb 27 17:41:21 CET 2007
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
-------------- next part --------------
An HTML attachment was scrubbed...
More information about the gromacs.org_gmx-users