[gmx-users] how to compute charged carried by a single residue

[Amir Zeb]

Thanks Mark for your quick response,

I did as you mentioned, what i got was actually the total charge of the
each residue remained constant at the end.
What i'm interested in, is that i have to analyze my results and it seems
that there is loss of electrostatic interaction for a mutated residue but i
don't know how to calculate this loss.
Please let me know if you have kindly meet my question?/

Thanks Mark.

Amir

On Tue, Dec 20, 2016 at 2:14 AM, Mark Abraham <mark.j.abraham at gmail.com>
wrote:

> Hi,
>
> You open your topology file in a text editor and see what it is :-)
>
> Mark
>
> On Tue, Dec 20, 2016 at 9:12 PM Amir Zeb <zebamir85 at gmail.com> wrote:
>
> > Hello All,
> >
> > I want to know the total charge carried by a specific residue during or
> > after simulation. Please let me know how may I do it? I don't know the
> > exact command line
> >
> > Thanks
> > --
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