Hi, I'd like to know what unit is used in the charge column of itp files. I have the same charge in two units: e/nm2 and microC/cm2, which one should I use?
GROMACS uses the elementary charge e (ca. 1.6 x 10-19 C) as standard unit of measurement for charge, therefore in the .itp files the charge column should be in fractions of e.
I agree with Nicola Piasentin, the .itp file define the elementary charge. It isn't atomic charge per area.
You could use the "gmx density" tool, with an extra file describing the atomic partial charges for each type of atom, with the flag -dens charge, and the corresponding axe in -d, in order to measure group charge per area.