-- Original Message --
From: prem...@iiserpune.ac.in
To: gmx-users@gromacs.org
Date: Sat, 30 Apr 2011 10:30:53 +0530
(GMT+05:30)
Subject: ionic liquids
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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