<span class="gmail_quote">From: <b class="gmail_sendername">pim lists</b> <<a href="mailto:pimlists@googlemail.com">pimlists@googlemail.com</a>><br>Date: Mar 2, 2006 12:17 PM<br>Subject: Re: g_energy average --- bug?
<br>To: <a href="mailto:gmx-users@gromacs.org">gmx-users@gromacs.org</a><br><br></span><div style="direction: ltr;"><span class="gmail_quote"></span>Date: Thu, 2 Mar 2006 10:49:38 +0100<br><div><blockquote class="gmail_quote" style="border-left: 1px solid rgb(204, 204, 204); margin: 0pt 0pt 0pt 0.8ex; padding-left: 1ex;">
From: "Fernando Mattio" <
<a href="mailto:mattiofer@gmail.com" target="_blank" onclick="return top.js.OpenExtLink(window,event,this)">mattiofer@gmail.com</a>><br>Subject: [gmx-users] g_energy average --- bug?<br></blockquote><div> </div> However, the average that I got from g_energy was 264,694 K. I really can
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<blockquote class="gmail_quote" style="border-left: 1px solid rgb(204, 204, 204); margin: 0pt 0pt 0pt 0.8ex; padding-left: 1ex;">not understand why this difference, it should be some value between 261 K<br>and 263,5K. Is it a bug from g_energy? Should I trust in this average even
<br>knowing that the temperature accordind to the temperature file didnīt<br>reached this value?? I wait for kind informations.</blockquote><div><br>As far as I know g_energy averages and rmsd values that are given in stdout are always a bit off. You should only use those for rough information. It gets even worse when you have separate
ener.edr files that you look at in a row.<br><br>You still can get correct data though: to get those, perform g_analyze over the resulting energy.xvg file. In any case g_analyze will give you more options to analyze the data (
e.g. test for error estimates etc). The <br> </div><br></div>
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