[gmx-users] non-zero total charge

Dallas Warren dallas.warren at monash.edu
Fri Nov 30 01:52:39 CET 2018


http://www.gromacs.org/Documentation/Errors?highlight=periodicity#System_has_non-zero_total_charge

On Fri, 30 Nov. 2018, 5:14 am Ali Khodayari <
ali.khodayari at student.kuleuven.be wrote:

> Dear gmx community,
>
>
>
> I am getting a note before performing the energy minimization step, from
> grompp that "System has non-zero charge: -0.001135". The system is a
> crystalline cellulose, built in Amber, using GLYCAM06 force field and the
> topology and coordinate files have been converted to gromacs format using
> acpype. The system has zero charges with/without solvation. How important
> is
> this note? Is this a large value or I can just neglect it and continue with
> NVT?
>
> Thank you for your kind replies.
>
> Best
>
> Ali
>
> --
> Gromacs Users mailing list
>
> * Please search the archive at
> http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before
> posting!
>
> * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
>
> * For (un)subscribe requests visit
> https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or
> send a mail to gmx-users-request at gromacs.org.
>


More information about the gromacs.org_gmx-users mailing list