[gmx-users] system net charge 0f -1.6

chris.neale at utoronto.ca chris.neale at utoronto.ca
Fri Oct 20 01:42:35 CEST 2006

> After setting the box with editconf I the system had a charge of 16.  
> Does anybody
> know what happend? How do I have to handle uneven charges, can I  
> added 1.6 counterions? I don't think so.

I assume that you meant to put 1.6 both times, not 16?
What is your system?
What is your forcefield?
If you have many different parts, which part has the non-integer  
charge? (You could remake your system one piece at a time and look at  
the charge)
If you have a protein, how have you handled the N- and C-termini?

More information about the gromacs.org_gmx-users mailing list