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.<br>
<br>
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?<br>
<br>
-<br>
karamyog<br><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>> Respected gentlemen, I have written another code for simulating atomic<br>> oxygen. the code is running fine. however when i view my run using ngmx,<br>> the entire box doesn't get filled
up.It just shows one plane of atoms. I<br>> have a box of 27 atoms but ngmx shows only 9. Can any1 tell me why and<br>> the solution to this problem.<br><br>> 27MY
OX 27 0.000000
0.250000 0.500000 ; 0.000 0.000 0.000<br>> 0.5 0.5 0.5<br><br>Your box is of size 0.5x0.5x0.5, so atom 27 overlays exactly with some<br>other atom at 0,0.25,0... evidently you are doing this with all of your<br>atoms!
<br><br>Mark<br>_______________________________________________<br>gmx-users mailing list <a href="mailto:gmx-users@gromacs.org">gmx-users@gromacs.org</a><br><a href="http://www.gromacs.org/mailman/listinfo/gmx-users">
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