[gmx-users] Calculation of the components of (ionic) current using g_current

Dommert Florian dommert at icp.uni-stuttgart.de
Mon May 7 19:28:33 CEST 2012


it is the ionic current, given by a sum over the center of mass
velocities of each molecule by their net-charge.


On Mon, 2012-05-07 at 13:00 -0400, Andrew DeYoung wrote: 
> Hi,
> g_current calculates the (ionic) current in the output file specified by the
> -o switch (by default, "current.xvg").  Specifically, each component (x, y,
> and z) of the current is computed and printed.
> My question is, is the current that is computed the current of atoms (which
> each have partial charges), or is it the current of molecules (ionic
> molecules have non-zero charge, whereas neutral molecules have zero charge)?
> I am guessing that it is the former -- the current of atoms.  However, I am
> not certain, because when I run g_current, part of the output says, for
> example:
> "Split group of 6144 atoms into 512 molecules"
> which seems to imply that the code uses the topology (I provide the code
> with a .tpr file) to determine the connectivity of atoms.
> Thanks so much!
> Andrew DeYoung
> Carnegie Mellon University

Florian Dommert
Dipl. - Phys.

Institute for Computational Physics
University Stuttgart

Pfaffenwaldring 27
70569 Stuttgart

EMail: dommert at icp.uni-stuttgart.de
Homepage: http://www.icp.uni-stuttgart.de/~icp/Florian_Dommert

Tel.: +49 - (0)711 - 68563613
Fax.: +49 - (0)711 - 68563658
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