[gmx-users] Ionic liquid parameters

micaelo at itqb.unl.pt micaelo at itqb.unl.pt
Thu Aug 16 11:34:52 CEST 2007

Dear gmx users.

I see that are people in the list asking for ionic liquids parameters.
I have been working on ionic liquids and I recently published 
the parameterization of two ionic liquids ([BMIM][PF6] and [BMIM][NO3]) 
for the gromos force field using gromacs.

The parameters are published in: Micaelo, N.M., Baptista, A.M., Soares, 
C.M. (2006) "Parameterization of 1-Butyl-3-Methylimidazolium 
Hexafluorophosphate/Nitrate Ionic Liquid for the GROMOS force field", 
J.Phys.Chem.B, 110, 14444-14451.

Have fun.

Nuno Micaelo

         E-mail: micaelo at itqb.unl.pt
       www: www.itqb.unl.pt/~micaelo/
            Phone: (351)214469611
             Fax: (351)214411277

Instituto de Tecnologia Química e Biológica
           Protein Modeling Group
        Apartado 127 2781-901 Oeiras


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