[gmx-users] FCC cell
fileti at ufabc.edu.br
Tue Feb 6 17:31:03 CET 2007
I did just as you and Mark Abraham had suggested. I
have made the unit cell using another software and I am
already to use PBC. However a doubt appeared. As there are 840 atoms
in the unit cell (is a fullerene crystal), how can I generate the top file?
Must I make an file top with all these atoms and its parameters (of
potential and geometric)?
Or there is another way to make it, using for example, only a site of
(in this case a C60 fullerene)?
Eudes Fileti wrote:
> Hi gmx-users,
> I need to generate a FCC unit cell (in fact a face centered cubic lattice)
> in order to produce a nanocristal. I would like to know if is possible
> to make this using directly GROMACS. In affirmative case, as I can make it?
> Thanks in advance
> Eudes Eterno Fileti
> Centro de Ciência Naturais e Humanas
> Universidade Federal do ABC
> Rua Santa Adélia, 166
> CEP 09210-170
> skype: eefileti
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No, you'll have to provide starting coordinates yourself. However once
you have a unitcell you can multiply it using genconf.
David van der Spoel, PhD, Assoc. Prof., Molecular Biophysics group,
Dept. of Cell and Molecular Biology, Uppsala University.
Husargatan 3, Box 596, 75124 Uppsala, Sweden
phone: 46 18 471 4205 fax: 46 18 511 755
spoel at xray.bmc.uu.se spoel at gromacs.org http://folding.bmc.uu.se
Eudes Eterno Fileti
Centro de Ciência Naturais e Humanas
Universidade Federal do ABC
Rua Santa Adélia, 166
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