[gmx-users] Concentration of Urea in urea solvation box

[Matt Wyczalkowski]

The following reference has a table with the number of water and urea
molecules for a given molarity, at a given temperature:

Stumpe and Grubmuller, J. Phys. Chem. B. 2007, 111, 6220-6228.

Roughly, a 4.5:1 ratio of water:urea molecules will give you 8M urea.
This varies somewhat with temperature because of box size differences.

Regards,

Matt
---
Matt Wyczalkowski
Doctoral Candidate, Biomedical Engineering
Pappu Lab: http://lima.wustl.edu
Washington University in St. Louis

On Thu, Sep 4, 2008 at 1:51 PM,  <mon_sharma at research.iiit.ac.in> wrote:
> Hi All,
> This is a trivial question. But I am quite puzzled about it, and I really
> need someone's kind help.
>
> I want to prepare 8M urea solution box, for which I might need to know input
> as number of water molecules and of urea. Now my query is how to make sure
> of these exact number of molecules. I know its really a basic question. One
> thing could be by experiment if we can make sure exact number of moles of
> water added to make molar solution. But i dont have any access to such wet
> lab things. So if anyone can help me out how to do these back end
> calculations.
> Another query is will the box size also play a role?
>
> Please be patient with this trivial query, but this simple calculation
> question is baffling me from quite a few days.
>
> Thanks in advance,
> Regards,
> Monika
>
>
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