[gmx-users] Binary mixture

Justin Lemkul jalemkul at vt.edu
Fri Sep 15 17:12:48 CEST 2017

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

303 Engel Hall
340 West Campus Dr.
Blacksburg, VA 24061

jalemkul at vt.edu | (540) 231-3129


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