Hi, it is the ionic current, given by a sum over the center of mass velocities of each molecule by their net-charge.
/Flo 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: [email protected] Homepage: http://www.icp.uni-stuttgart.de/~icp/Florian_Dommert Tel.: +49 - (0)711 - 68563613 Fax.: +49 - (0)711 - 68563658
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