[gmx-users] Binary mixture

[Justin Lemkul]

On 9/15/17 10:59 AM, spss4 at iacs.res.in wrote:
> Hi all
> I want to prepare a  cubic box of 6M urea. How many molecules of urea and
> how many water molecules should be added to the simulation box? How to
> calculate these numbers? Please help me to solve this.
> 

Everything depends on the size of the box, which is somewhat arbitrary.  If you 
have a volume, you can easily calculate the number of molecules required to 
reach the desired molarity.

-Justin

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Justin A. Lemkul, Ph.D.
Assistant Professor
Virginia Tech Department of Biochemistry

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