karamyog singh wrote:
Thnx Mark. I stil have a doubt. If want to simulate a crystal
structure,then how should i go about it? wht changes should be made in
the above file? even if i replace the 27th atom with 0.5 0.25 0.5, then
too it will overlay some other atom.
0.5 == 0 if the size is 0.5. If you've got the atom spacing right for 27
atoms in this configuration, then increase your box size to make the
periodic images go in the right spots. At the moment you are overlaying
atoms.
I understand wht the fault with my conf.gro file is, but if I have to
simulate a bcc lattice then wht should the .gro file look like?
IIRC, a bcc lattice has two atoms per unit cell e.g. the central one and
eight eighths of an atom at each of the cube vertices. Thus I have no
idea what you're trying to do with 27 atoms.
Mark
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