[gmx-users] Re:x2top

[Vitaly V. Chaban]

Charges... Hmmm...

I think you have incorrect data types passed to x2top.

Vitaly

>
> I think the result cannot be trusted because the total charge is 1.2, which
> seems impossible. I just used the result calculated by Material Studio and I
> used the value of charge on the internal atoms. The atoms in surface have
> different charges. I have to change the charge by hand.
>
> P.S. -pbc or -nopbc is depend on if you will use Periodical Boundary
> Condition. My pdb is a SiO2 sphere, so I used -nopbc
>
> Di Cheng