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On 4/30/2011 5:20 PM, Prema Awati wrote:
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<font face="Arial" size="2"><b><i>-- Original Message --</i></b><br>
From: <a class="moz-txt-link-abbreviated" href="mailto:prema.a@iiserpune.ac.in">prema.a@iiserpune.ac.in</a><br>
To: <a class="moz-txt-link-abbreviated" href="mailto:gmx-users@gromacs.org">gmx-users@gromacs.org</a><br>
Date: Sat, 30 Apr 2011 10:30:53 +0530 (GMT+05:30)<br>
Subject: ionic liquids<br>
<br>
Sir,<br>
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.<br>
<br>
thanx,<br>
student.<br>
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<br>
You can try to adapt the procedure here <a
href="http://www.gromacs.org/Documentation/How-tos/Non-Water_Solvation">http://www.gromacs.org/Documentation/How-tos/Non-Water_Solvation</a><br>
<br>
Mark<br>
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