[gmx-users] Perfluorohexane

Ángel Piñeiro angel.pineiro at usc.es
Mon Jan 10 19:23:52 CET 2011

Hi Marcelo
please, take a look here: DOI: 10.1016/j.jcis.2008.10.018 

I guess the authors could send you a pdb.



On Mon, 2011-01-10 at 17:59 +0000, Marcelo Silva wrote:

> Hi everybody,
> I was looking for the structure of perfluorohexane to create the pdb
> file to use with gromacs but I can't find anywhere. I have also looked
> in pdb databases. Do you know any paper where the structure is
> reported? Is it possible to use gromacs to do the geometry
> optimization?
> Thank you
> -- 
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