[gmx-users] about total charge

[Tsjerk Wassenaar]

Hi Riu Li,

Now, add 0.28 Na+ ion to your system.

Check your topology, it doesn't add up somewhere. The sum of the
partial charges should be integer (taken into account a rounding
error).

Cheers,

Tsjerk

On 4/23/07, Rui Li <moonfine at mail.sdu.edu.cn> wrote:
> Dear all,
>
> When I use grompp,it warns:
> NOTE:
>   System has non-zero total charge: 1.172000e+01
>
> So I add 12 Cl- in my system.
> Then I use grompp again,it warns:
> NOTE:
>   System has non-zero total charge: -2.799983e-01
>
> How can I make the total charge zero?
>
>
>
>
> _______________________________________________
> gmx-users mailing list    gmx-users at gromacs.org
> http://www.gromacs.org/mailman/listinfo/gmx-users
> Please search the archive at http://www.gromacs.org/search before posting!
> Please don't post (un)subscribe requests to the list. Use the
> www interface or send it to gmx-users-request at gromacs.org.
> Can't post? Read http://www.gromacs.org/mailing_lists/users.php
>


-- 
Tsjerk A. Wassenaar, Ph.D.
Junior UD (post-doc)
Biomolecular NMR, Bijvoet Center
Utrecht University
Padualaan 8
3584 CH Utrecht
The Netherlands
P: +31-30-2539931
F: +31-30-2537623