hmm.. i know about the no. of atoms in bcc. please tell me what to do if i want more than 1 unit cell?<br>gromacs is not supporting periodic boundary conditions for my cell and i think i know y.<br><div><span class="gmail_quote">
On 5/11/06, <b class="gmail_sendername">Mark Abraham</b> <<a href="mailto:Mark.Abraham@anu.edu.au">Mark.Abraham@anu.edu.au</a>> wrote:</span><blockquote class="gmail_quote" style="border-left: 1px solid rgb(204, 204, 204); margin: 0pt 0pt 0pt 0.8ex; padding-left: 1ex;">
karamyog singh wrote:<br>> Thnx Mark. I stil have a doubt. If want to simulate a crystal<br>> structure,then how should i go about it? wht changes should be made in<br>> the above file? even if i replace the 27th atom with
0.5 0.25 0.5, then<br>> too it will overlay some other atom.<br><br>0.5 == 0 if the size is 0.5. If you've got the atom spacing right for 27<br>atoms in this configuration, then increase your box size to make the<br>periodic images go in the right spots. At the moment you are overlaying
<br>atoms.<br><br>> I understand wht the fault with my conf.gro file is, but if I have to<br>> simulate a bcc lattice then wht should the .gro file look like?<br><br>IIRC, a bcc lattice has two atoms per unit cell e.g
. the central one and<br>eight eighths of an atom at each of the cube vertices. Thus I have no<br>idea what you're trying to do with 27 atoms.<br><br>Mark<br>_______________________________________________<br>gmx-users mailing list
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