[gmx-users] NEUTRALISED CHARGES

[Justin A. Lemkul]

Pawan Kumar wrote:
> Hi,
> 
> You should add 14 cl ions.

Why 14?  The number of Cl- ions that are necessary is pretty much spelled out by 
grompp, and the net charge of the system is printed in the .top (qtot section in 
[atoms]).  If your system has a net charge of +2, add 2 Cl- ions, and so forth.

-Justin

> 
> Regards,
> Pawan
> 
> On Mon, Apr 6, 2009 at 12:26 PM, akalabya bissoyi 
> <bissoyi.akalabya at gmail.com <mailto:bissoyi.akalabya at gmail.com>> wrote:
> 
>     hello gromacs
>     i am trying to minimise my protein-ligand complex in gromacs.but it
>     shows that system has non zero charge
>     can any body says how much *cl ion*, i have to add to neutralised
>     it. i am terminal window text.
>     thank u
>     -- 
>     AKALABYA BISSOYI
>     N.I.T.Rourkela
> 
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-- 
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Justin A. Lemkul
Graduate Research Assistant
ICTAS Doctoral Scholar
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080
http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin

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