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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