[gmx-users] Ionic liquid parameters

[Jones de Andrade]

Hi people.

Well, this thread is going to become an independet list for ILs.

We have developed a force field for a small set of cations and anions of
ILs, few year ago, based on AMBER. At the moment, we are (slowly) finalizing
publications on the extension of those for new sets of anions, all
compatible with the earlier methodology. Also, we are moving our simulations
from the original code to gromacs, and right now we have some topologies in
test.

In case someone is interested:

de Andrade J, Boes ES, Stassen H, J. Phys. Chem. B 106 (14): 3546-3548 APR
11 2002
de Andrade J, Boes ES, Stassen H, J. Phys. Chem. B 106 (51): 13344-13351 DEC
26 2002
de Andrade J, Boes ES, Stassen H, Abst. Pap. Am Chem. Soc.  226: U618-U618
022-IEC Part 1, SEP 2003
de Andrade J, Boes ES, Stassen H, Ionic Liquids IIIA: Fundamentals,
Progress, Challenges, and Opportunities, Properties and Structure ACS
Symposium Series 901: 118-133 2005

By the way: simulating an IL solvationg an enzime can be quite a challenge:
ILs simulation boxes shall never be too small due to the electrostatics, and
all will dependes on the enzime size so. But it will be amazing interesting
and should be tried. :)

With the best regards,

Jones

On 8/16/07, Sampo Karkola <sampo.karkola at helsinki.fi> wrote:
> Hi,
>
> thanks for the info! I also found a force field for AMBER.
>
> J. N. Canongia Lopes, J. Deschamps, A. A. H. P$dua, J. Phys. Chem. B.
> 2004, 108, 2038 –2047.
>
> Sampo
>
> micaelo at itqb.unl.pt wrote:
> > 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
> >                  Portugal
> >
> > º¤ø,¸,ø¤º*`*º¤ø,¸¸,ø¤º*`*º¤ø,¸¸,ø¤º*`º¤ø,¸,ø
> > ,ø¤º*`*º¤ø,¸¸,ø¤º*`*º¤ø,¸¸,ø¤º*`*º¤ø,,ø¤º*`*
> >
> >
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> >
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