On 4/30/2011 5:20 PM, Prema Awati wrote:
*/-- 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.
You can try to adapt the procedure here
http://www.gromacs.org/Documentation/How-tos/Non-Water_Solvation
Mark
--
gmx-users mailing list gmx-users@gromacs.org
http://lists.gromacs.org/mailman/listinfo/gmx-users
Please search the archive at
http://www.gromacs.org/Support/Mailing_Lists/Search before posting!
Please don't post (un)subscribe requests to the list. Use the
www interface or send it to gmx-users-requ...@gromacs.org.
Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
