[gmx-users] Re: ionic liquids
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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