[gmx-users] Re: ionic liquids

Baofu Qiao qiaobf at gmail.com
Sat Apr 30 18:18:01 CEST 2011

If you are sure about the force field (the one from Lopes et al.?) you 
are using, build a dilute system, and then run long enough simulations 
using NTP ensemble. possibly using simulation annealing.

? 2011-4-30 16:44, 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

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