[gmx-users] Interteting flooding results

Carsten Kutzner ckutzne at gwdg.de
Fri Aug 22 07:47:43 CEST 2014


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.


> 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

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