Sir,
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.
thanx,
student.
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