[gmx-users] How can I generate a FCC unit cell?

Mark Abraham mark.abraham at anu.edu.au
Sun Jan 7 11:52:45 CET 2007

> 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?

Setting up the contents of your periodic cell is not something gromacs
will do for you. Either you need to find other software, or do it by hand.
Once you have such a cell of the correct dimensions in a .pdb (or similar)
file, you can use editconf to describe the periodicity.


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