[gmx-users] FCC cell

[Eudes Fileti]

Dear David
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
the lattice
(in this case a C60 fullerene)?
Thank you
eef


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.
________________________________________________________________________
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
CEP 09210-170
skype: eefileti