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

mon_sharma at research.iiit.ac.in mon_sharma at research.iiit.ac.in
Fri Sep 5 11:52:56 CEST 2008

Hello All,
Thank you very much for your suggestions. I think I have understood it..
Thanks a lot.. :)
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

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