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Hi,<br><br>You're right. I'll fix this.<br><br>gmx_dipoles -adip gives you the real average dipole strength, averaged over<br>all molecules and frames, but I don't know if that is what you need.<br><br>Berk<br><br><hr id="stopSpelling">Date: Tue, 9 Mar 2010 18:29:24 +0600<br>From: ddubov@ngs.ru<br>To: gmx-users@gromacs.org<br>Subject: [gmx-users] inaccuracy in g_dipoles log<br><br>
<title>inaccuracy in g_dipoles log</title>
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Dear GMX'ers,<BR>
<br><BR>
Maybe it will be usefull for somebody:<BR>
Struggling with the output of g_dipoles, I've found an inaccuracy in its log. <BR>
Namely, line<BR>
<br><BR>
Total < |M| >^2 = 1.23456 Debye^2<BR>
<br><BR>
means in fact <BR>
<br><BR>
Total |< M >|^2 = 1.23456 Debye^2<BR>
<br><BR>
So the true < |M| > value cannot be obtained from this figure! <BR>
<br><BR>
Regards,<BR>
<span class="ecxrvts6"> Dmitri </span><a class="ecxrvts7" href="mailto:ddubov@ngs.ru">mailto:ddubov@ngs.ru</a><BR> <br /><hr />Express yourself instantly with MSN Messenger! <a href='http://clk.atdmt.com/AVE/go/onm00200471ave/direct/01/' target='_new'>MSN Messenger</a></body>
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