[gmx-users] NEUTRALISED CHARGES

[Marius Retegan]

There is a log attached in the first e-mail.
My first reaction was the same. Why 14 :).
Marius


On Mon, Apr 6, 2009 at 1:10 PM, Justin A. Lemkul <jalemkul at vt.edu> wrote:

>
>
> 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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>
> --
> ========================================
>
> 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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