[gmx-users] Fw: ionic liquids

Prema Awati prema.a at iiserpune.ac.in
Sat Apr 30 09:20:29 CEST 2011




				-- Original Message --

				From: prema.a at iiserpune.ac.in

				To: gmx-users at gromacs.org

				Date: Sat, 30 Apr 2011 10:30:53 +0530 (GMT+05:30)

				Subject: ionic liquids



				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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