[gmx-users] False Atommass and charge?

GtrAngus maps99 at online.de
Sat Mar 22 20:40:12 CET 2014

Hi there,

I am trying to simulate a membrane but for now I kept it simple and I just
have a box full of water. Now I want to calculate the polarisation density P
= Q * R. Q is the charge and R the distance between two atoms in a molecule
(here O-H ).

Getting the distances is fine but I had troubles with the charge. It is way
so small, something about E-33. So I got curiose and tried the atommasses
and they are also too small....

Here is the code I wrote in C :

Any idea what is wrong? Because the manual suggests the "normal" SI units.

Best GtrAngus

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