[gmx-users] Fw: ionic liquids

[Mark Abraham]

On 4/30/2011 5:20 PM, Prema Awati wrote:
>
>
> */-- 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
>
> 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.
>

You can try to adapt the procedure here 
http://www.gromacs.org/Documentation/How-tos/Non-Water_Solvation

Mark



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