Thank you Gonçalo and Dallas for your help.
Best Regards
Anthony
2010/9/27 Gonçalo C. Justino :
> Hi Anthony,
> You can use the '-conc' tag from genion during file preparation, as
> per http://manual.gromacs.org/current/online/genion.html.
> Gonçalo
>
> On 27 September 2010 15:32, Anthony Cruz B
ist for GROMACS users
> Subject: [gmx-users] Salt concentration
>
> Dear Users:
> I am interested in perform a simulation of a protein in different salt
> concentrations. How I can calculate how much Na+ and Cl- ions to
> include in the simulation to achieve certain concentration? Coul
Hi Anthony,
You can use the '-conc' tag from genion during file preparation, as per
http://manual.gromacs.org/current/online/genion.html.
Gonçalo
On 27 September 2010 15:32, Anthony Cruz Balberdi wrote:
> Dear Users:
> I am interested in perform a simulation of a protein in different salt
> co
Dear Users:
I am interested in perform a simulation of a protein in different salt
concentrations. How I can calculate how much Na+ and Cl- ions to
include in the simulation to achieve certain concentration? Could
someone point me in the right direction? Is there a software to do
this type of calcu
Hi,
The concentration of pure water is 55.6M. So, 1 ion with a single charge
per 556 molecules of water equals 0.1M.
Ran.
Mark Abraham wrote:
>> Dear users:
>> My protein is large,so I use genbox -shell 1.2 to add water,
>> Then I genion -conc 0.15 -neutral, At last,In .top file I find 7703
> Dear users:
> My protein is large,so I use genbox -shell 1.2 to add water,
> Then I genion -conc 0.15 -neutral, At last,In .top file I find 7703 water,
> but there are 183 Na+,170 cl-,I want to know whether ions is too more.
> Is this normal?
> Could somebody tell me?
How about find
Dear users:
My protein is large,so I use genbox -shell 1.2 to add water,
Then I genion -conc 0.15 -neutral, At last,In .top file I find 7703 water,
but there are 183 Na+,170 cl-,I want to know whether ions is too more.
Is this normal?
Could somebody tell me?
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