[gmx-users] ionic liquids

Prema Awati prema.a at iiserpune.ac.in
Sat Apr 30 07:00:53 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.



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