[gmx-users] how to do neutralization?

[rose rahmani]

HI,
I have the same problem,i use AMBER03 force field,the structure has Zn and
S atoms and amino acids with net charge less than 1, idont know what should
i do,i optimized the structure in Gaussian and put H atom for make it more
stable but its not included in itp file.

On Thu, Nov 2, 2017 at 1:23 PM, João Henriques <joao.m.a.henriques at gmail.com
> wrote:

> Hi,
>
> What system is that and what force field are you using? Building blocks
> usually have integer net charges, this is rather unusual.
>
> Cheers,
> J
>
> On Thu, Nov 2, 2017 at 10:02 AM, Seera Suryanarayana <palusoori at gmail.com>
> wrote:
>
> > Dear gromacs users
> >
> > I got the system non-zero total charge: -0.226000. When I add one NA ion
> to
> > the system I got non-zero total charge: +0.77. What is the way to
> > neutralize the system?
> >
> > Thanks in advance
> > Surya
> > Graduate student
> > India.
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