[gmx-users] Re: ionic liquids

[Vitaly Chaban]

>
>
>      I am trying to create an ionic-liquid system comprising of
> 1-butyl-3-methyl-imidazolium(bmim) as cation and BF4-(bf4) as anion.  I have
> generated the system using following command:
>              genbox_d -cp bmim.gro -ci  bf4.gro  -nmol 125 -try 200 -o .pdb
> , well it created system of total 250 molecules 125 each but after
> equilibration the density is not matching with the reported.I tried
>  "simulated annealing" procedure still no much difference. I wonder if there
> is any other way to generate an ionic liquid system or how the people do it
> tp reproduce the results , I urge for any quick suggestion.



You should report concrete values of density, topology and parameters, if
you want help.


-- 
Dr. Vitaly V. Chaban, Department of Chemistry
University of Rochester, Rochester, New York 14627-0216
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://maillist.sys.kth.se/pipermail/gromacs.org_gmx-users/attachments/20110430/ef3660e4/attachment.html>