[gmx-users] How to neutralize 0.748e system charge

[Tsjerk Wassenaar]

Hi Sundar,

Just add 0.748 Cl-

But you might want to go back through your workflow and the topology
resulting from it, to see how you ended up with a non-integer charge.
It is sort of unphysical.

Cheers,

Tsjerk

On Tue, Dec 13, 2011 at 11:59 AM, Sundargenesan <sundargenesan at gmail.com> wrote:
> Dear GROMACS users,
>
>
> Total charge of my system:
>
> Including chain 1 in system: 2041 atoms 207 residues
>
> Including chain 2 in system: 2036 atoms 206 residues
>
> Including chain 3 in system: 44 atoms 1 residues
>
> Now there are 4121 atoms and 414 residues
>
> Total mass in system 46007.483 a.m.u.
>
> Total charge in system 0.748 e
>
>
>
> Is it possible to make charge in system zero and how?
>
>
> Thanks in advance for your reply
>
>
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-- 
Tsjerk A. Wassenaar, Ph.D.

post-doctoral researcher
Molecular Dynamics Group
* Groningen Institute for Biomolecular Research and Biotechnology
* Zernike Institute for Advanced Materials
University of Groningen
The Netherlands