[gmx-users] Re: ionic liquids
Vitaly Chaban
vvchaban at gmail.com
Sat Apr 30 16:44:15 CEST 2011
>
>
> 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
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