[gmx-users] Area per atom

[Mark Abraham]

On 13/11/2010 11:44 PM, pawan raghav wrote:
> Dear All
> Using g_sas on trajectory file with command
>
> g_sas -f .xtc -s .tpr -oa atomarea.xvg
>
> gives following output
> @     title "Area per atom"     
> @     xaxis   label "Atom #"     
> @     yaxis   label "Area (nm\S2\N)"
> @TYPE xy                          
> 1 0.139885 0.0351154     
> 2 0.0510893 0.0236223    
> 3 0.0510077 0.0234374    
> 4 0.0512037 0.0234554    
> 5 0.0284763 0.0401088    
> 6 0.236609 0.108979              
> The first column is atom no. and what are the values in second column.
> I have found this question reply i.e.
> Ans: Average area per atom, then some sort of fluctuation term.
> So please tell me, what is the meaning of some sort of fluctuation 
> term as shown in red colour in graph?

It's an average and a standard deviation. I fixed this for 4.5.3 a week ago.

Mark
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