[gmx-users] inaccuracy in g_dipoles log

Berk Hess gmx3 at hotmail.com
Tue Mar 9 14:11:36 CET 2010


You're right. I'll fix this.

gmx_dipoles -adip gives you the real average dipole strength, averaged over
all molecules and frames, but I don't know if that is what you need.


Date: Tue, 9 Mar 2010 18:29:24 +0600
From: ddubov at ngs.ru
To: gmx-users at gromacs.org
Subject: [gmx-users] inaccuracy in g_dipoles log

inaccuracy in g_dipoles log

Dear GMX'ers,

Maybe it will be usefull for somebody:

Struggling with the output of g_dipoles, I've found an inaccuracy in its log. 

Namely, line

Total < |M| >^2 = 1.23456 Debye^2

means in fact 

Total |< M >|^2 = 1.23456 Debye^2

So the true < |M| > value cannot be obtained from this figure! 


 Dmitri                          mailto:ddubov at ngs.ru
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