[gmx-users] g_vanhove output

Marcelo Carignano cari at purdue.edu
Tue Aug 4 16:25:33 CEST 2009

Hi all,
I believe there is a mistake in g_vanhove in version 4.0.5
The 'xvg' output file labels the y axis as G, with nm^-1 as units.
 From the units, I guessed that the output was actually r^2 G, however
the initial slope is linear and not quadratic. After a few tries I  
concluded that
the output is actually r*G, which is not something really useful.
I wonder if someone could look at the code and confirm this doubt in
one way or another.

Many thank,

Marcelo Carignano.

PS: I couldn't find this on the list, but it has been difficult to  
access the
archives lately.

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