Re: [AMBER] ions concenration

From: Daniel Sindhikara <sindhikara.gmail.com>
Date: Fri, 31 Aug 2012 10:32:39 -0400

Maybe I'm misreading your question but I think you answered it yourself.
The formula apparently gives you the number of molecules, does it not?
Perhaps you're looking for a different quantity?

On Thu, Aug 30, 2012 at 9:30 PM, Carlos Romero <carlos.rom.74he.gmail.com>wrote:

> Dear all
>
> I have a question regarding calculate the exact number of ions to reach a
> certain salt concentration.
>
> I have read in Amber mailing list that there is a perl script for this
> purpose, but sincerely I do not know how to adapt it for my system.
>
> I have read perl script and I have found a line where calculate the number
> of molecules
>
> $molecules = 6.022 * $volume * $molar / 10000;
>
>
> my question is: Is there any posibilty to use this relation in order to
> calculate number of molecules?
>
> volumen of system is 1220641.148 Ał
>
> molar concentration I need is 0.1
>
> applying this relation I get:
>
> $molecules = 6.022 * 1220641.148*(0.1) / 10000 = 734.722 molecules
>
> of course I would change volumen if needed in order to reduce number of
> molecules
>
>
> is it feasible or do I need run th script? please does anyone could help
> me?
>
> Regards
> _______________________________________________
> AMBER mailing list
> AMBER.ambermd.org
> http://lists.ambermd.org/mailman/listinfo/amber
>



-- 
Dr. Daniel J. Sindhikara <http://www.dansindhikara.com/Information.html>
Ritsumeikan University <http://www.ritsumei.ac.jp/eng/>
sindhikara.gmail.com <http://www.dansindhikara.com>
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Received on Fri Aug 31 2012 - 08:00:04 PDT
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