[gmx-users] Re: ionic liquids
qiaobf at gmail.com
Sat Apr 30 18:18:01 CEST 2011
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.
? 2011-4-30 16:44, Vitaly Chaban ??:
> 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.
> You should report concrete values of density, topology and parameters,
> if you want help.
> Dr. Vitaly V. Chaban, Department of Chemistry
> University of Rochester, Rochester, New York 14627-0216
-------------- next part --------------
An HTML attachment was scrubbed...
More information about the gromacs.org_gmx-users