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

[mon_sharma at research.iiit.ac.in]

Hello All,
Thank you very much for your suggestions. I think I have understood it..
Thanks a lot.. :)
Regards,
Monika
On Fri, 5 Sep 2008, Anil Kumar wrote:

> As Peter has said you have to maintain the ratio of water molecule with
> respect to urea to get the desired concentration.
>
> So, in your case your system must have ratio of Water:Urea = 6.9375:1 (what
> i understood from the logic of calculation) for 8m Urea concentration (Plz
> note urea concentration is usually taken in molal not in molar..be careful!)
>
> You can start with the default urea+h2o.gro file of gromacs which has
> concentration of 6m...and do some editing according to your desired
> concentration followed by density adjustment and equilibrate it for sometime
> thats it.
>
> with regards
>