[gmx-users] Re:x2top

Vitaly V. Chaban vvchaban at gmail.com
Wed Mar 24 08:29:17 CET 2010

Charges... Hmmm...

I think you have incorrect data types passed to x2top.


> 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

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