<!DOCTYPE HTML PUBLIC "-//W3C//DTD HTML 4.01 Transitional//EN">
<html>
<head>
<meta content="text/html; charset=ISO-8859-1"
http-equiv="Content-Type">
</head>
<body text="#000000" bgcolor="#ffffff">
On 13/11/2010 11:44 PM, pawan raghav wrote:
<blockquote
cite="mid:AANLkTin-oK5YrRt6CdCAmMK4Sj_OFeu9qRV8J4ZSLD+q@mail.gmail.com"
type="cite">
<pre><span style="font-size: 12pt;">Dear All</span></pre>
<pre><span style="font-size: 12pt;">Using g_sas on trajectory file with command</span></pre>
<p style="margin: 0in 0in 0pt;" class="MsoNormal"><tt><span
style=""><font size="3">g_sas -f .xtc -s .tpr -oa
atomarea.xvg </font></span></tt></p>
<pre><span style="font-size: 12pt;">gives following output</span></pre>
<pre><span style="font-size: 12pt;">@<span style=""> </span>title "Area per atom"<span style=""> </span></span></pre>
<pre><span style="font-size: 12pt;">@<span style=""> </span>xaxis<span style=""> </span>label "Atom #"<span style=""> </span></span></pre>
<pre><span style="font-size: 12pt;">@<span style=""> </span>yaxis<span style=""> </span>label "Area (nm\S2\N)"</span></pre>
<pre><span style="font-size: 12pt;">@TYPE xy<span style=""> </span><span style=""> </span></span></pre>
<pre><span style="font-size: 12pt;">1 0.139885 0.0351154<span style=""> </span></span></pre>
<pre><span style="font-size: 12pt;">2 0.0510893 0.0236223<span style=""> </span></span></pre>
<pre><span style="font-size: 12pt;">3 0.0510077 0.0234374<span style=""> </span></span></pre>
<pre><span style="font-size: 12pt;">4 0.0512037 0.0234554<span style=""> </span></span></pre>
<pre><span style="font-size: 12pt;">5 0.0284763 0.0401088<span style=""> </span></span></pre>
<pre><span style="font-size: 12pt;">6 0.236609 0.108979<span style=""> </span></span></pre>
<div><tt><span style=""><font size="3">The first column is atom
no. and what are the values in second column. </font></span></tt></div>
<div><tt><span style=""></span></tt> </div>
<div><tt><span style=""><font size="3">I have found this question
reply i.e. </font></span></tt></div>
<div><span style="font-size: 12pt;">Ans: Average area per atom,
then some sort of fluctuation term.</span></div>
<div><span style="font-size: 12pt;"></span> </div>
<div><span style="font-size: 12pt;">So please tell me, what is the
meaning of some sort of fluctuation term as shown in red
colour in graph?</span></div>
</blockquote>
<br>
It's an average and a standard deviation. I fixed this for 4.5.3 a
week ago.<br>
<br>
Mark<br>
</body>
</html>