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If you are sure about the force field (the one from Lopes et al.?)
you are using, build a dilute system, and then run long enough
simulations using NTP ensemble. possibly using simulation annealing.
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于 2011-4-30 16:44, Vitaly Chaban 写道:
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cite="mid:BANLkTik6mwDXkDk+uZHOHnYfYvEvP9HgjQ@mail.gmail.com"
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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.</blockquote>
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<div>You should report concrete values of density, topology and
parameters, if you want help.</div>
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-- <br>
Dr. Vitaly V. Chaban, Department of Chemistry<br>
University of Rochester, Rochester, New York 14627-0216<br>
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