Where are your LJ parameters?
Are you sure that Tsuzuki uses all standard OPLS parameters?
What density do you get in your simulation?
--
Dr. Vitaly V. Chaban, Department of Chemistry
University of Rochester, Rochester, New York 14627-0216
On Mon, May 2, 2011 at 1:59 AM, Prema Awati wrote
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
>
>
> 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 syst
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