[gmx-users] regarding the free energy calculation of justin tutorial...

[Justin Lemkul]

On 12/1/12 1:18 AM, rama david wrote:
> Hi gromacs friends,
>
>                 I am doing the gromacs tutorial of Justin,
> http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin/gmx-tutorials/free_energy/07_analysis.html
>
>      When I wrote the command
>
> g_bar -f md*.xvg -o -oi -oh
>
>
>
> I stuck with the reply :
>   Program g_bar, VERSION 4.5.5
> Source code file: /build/buildd/gromacs-4.5.5/src/tools/gmx_bar.c, line: 799
>
> Fatal error:
> Some dhdl files contain only one value (dH/dl), while others
> contain multiple values (dH/dl and/or Delta H), will not proceed
> because of possible inconsistencies.
>
> For more information and tips for troubleshooting, please check the GROMACS
> website at http://www.gromacs.org/Documentation/Errors
> -------------------------------------------------------
>
>
>
>
> As per me I followed the all instruction of Tutorials.
>
>
>
> Please give me some suggestion on these issues.
>

Look at each file in a text editor.  It sounds like one or more files has only 
one data value, while the others have multiple.  I don't know why this would 
occur other than perhaps an I/O error during the simulation or if one or more 
simulations terminated prematurely.

-Justin

-- 
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Justin A. Lemkul, Ph.D.
Research Scientist
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080
http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin

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