[gmx-users] Interpreting flooding results

[Ricardo O. S. Soares]

Hello Carsten, thanks for replying.

Yes, I'm using GMX 4.6.5, so I'm able to see the info in the .xvg file.

Best,

--- 
Biological Chemistry and Physics 
Faculty of Pharmaceutical Sciences at Ribeirão Preto 
University of São Paulo - Brazil 

----- Mensagem original -----
> De: "Carsten Kutzner" <ckutzne at gwdg.de>
> Para: gmx-users at gromacs.org
> Enviadas: Sexta-feira, 22 de Agosto de 2014 2:47:40
> Assunto: Re: [gmx-users] Interteting flooding results
> 
> Hi,
> 
> On 21 Aug 2014, at 23:27, Ricardo O. S. Soares <rsoares at fcfrp.usp.br>
> wrote:
> 
> > Dear users,
> > 
> > could anyone give me some general guidelines or links to help me
> > interpret the essential dynamics/flooding output xvg file from a
> > flooding simulation?
> That depends a bit on which Gromacs Version you are using. If you are
> using
> a 4.6 or later version, look in the header of the .xvg file, there
> should be
> a short explanation about what is written to each column of the file.
> What columns are printed depend on what is switched on in your .edi
> file.
> 
> Best,
>   Carsten
> 
> 
> > I followed Spiwok's tutorial
> > (http://web.vscht.cz/~spiwokv/mtdec/index.html) and Langer's paper
> > (http://onlinelibrary.wiley.com/doi/10.1002/jcc.20473/full) .
> > 
> > Thanks,
> > 
> > 
> > 
> > 
> > 
> > ---
> > Biological Chemistry and Physics
> > Faculty of Pharmaceutical Sciences at Ribeirão Preto
> > University of São Paulo - Brazil
> > --
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> 
> --
> Dr. Carsten Kutzner
> Max Planck Institute for Biophysical Chemistry
> Theoretical and Computational Biophysics
> Am Fassberg 11, 37077 Goettingen, Germany
> Tel. +49-551-2012313, Fax: +49-551-2012302
> http://www.mpibpc.mpg.de/grubmueller/kutzner
> http://www.mpibpc.mpg.de/grubmueller/sppexa
> 
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