[gmx-users] RE : gmx-users Digest, Vol 81, Issue 58

ABEL Stephane 175950 Stephane.ABEL at cea.fr
Mon Jan 10 20:46:14 CET 2011

Hi Marcelo,  
I can send you a pdb file of this molecule construct with Discovery visualizer 2.5 if you are interested. You will need only to change the atom names and a do several minimzation steps. 
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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