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 -- gmx-users mailing list [email protected] http://lists.gromacs.org/mailman/listinfo/gmx-users Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/Search before posting! Please don't post (un)subscribe requests to the list. Use the www interface or send it to [email protected]. Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
