[gmx-users] free energy tutorial 6

[Justin A. Lemkul]

murat özçelik wrote:
> hi all!
> ı am doing tutorial 6 
> http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin/gmx-tutorials/free_energy/07_analysis.html 
> <http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin/gmx-tutorials/free_energy/07_analysis.html> 
> 
> ı have a problem.. ı am collect all md.xvg files and run g_bar with 
> below command..
> g_bar -f md.xvg -o -oi -oh..
> the program gave me the following error..
> Why does not consist of bar.xvg file
> 

You only provided a single input file (md.xvg) - g_bar requires the .xvg files 
of all the lambda intervals.

-Justin

> please help me!  thanks...
>                                :-)  g_bar  (-:
> 
> Option     Filename  Type         Description
> ------------------------------
> ------------------------------
>   -f         md.xvg  Input, Opt!, Mult. xvgr/xmgr file
>   -g       ener.edr  Input, Opt., Mult. Energy file
>   -o        bar.xvg  Output, Opt! xvgr/xmgr file
>  -oi     barint.xvg  Output, Opt! xvgr/xmgr file
>  -oh  histogram.xvg  Output, Opt! xvgr/xmgr file
> 
> Option       Type   Value   Description
> ------------------------------------------------------
> -[no]h       bool   no      Print help info and quit
> -[no]version bool   no      Print version info and quit
> -nice        int    0       Set the nicelevel
> -[no]w       bool   no      View output .xvg, .xpm, .eps and .pdb files
> xvg         enum   xmgrace  xvg plot formatting: xmgrace, xmgr or none
> -b           real   0       Begin time for BAR
> -e           real   -1      End time for BAR
> -temp        real   -1      Temperature (K)
> -prec        int    2       The number of digits after the decimal point
> -nbmin       int    5       Minimum number of blocks for error estimation
> -nbmax       int    5       Maximum number of blocks for error estimation
> -nbin        int    100     Number of bins for histogram output
> 
> md.xvg: 0.0 - 5000.0; lambda = 1.000
>     foreign lambdas: 0.000 (5250021 pts) 0.050 (5250021 pts)
> 
> 
> Writing histogram to histogram.xvg
> 
> No results to calculate.
> 

-- 
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Justin A. Lemkul
Ph.D. Candidate
ICTAS Doctoral Scholar
MILES-IGERT Trainee
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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