[gmx-users] Ionic liquids

SeungPyo Hong sp1020 at gmail.com
Thu Aug 16 04:21:10 CEST 2007

On 8/16/07, Mark Abraham <Mark.Abraham at anu.edu.au> wrote:
> Sampo Karkola wrote:
> > Dear all,
> >
> > I was wondering if there are any parameters defined for ionic liquids?
> > Some enzymes have retained their activity when the solvent has been a
> > mixture of water and ionic liquids and it would be interesting to study
> > the actual catalytical reactions in such a solvent.
> I don't know how you can mix an ionic liquid and water and not get a
> really hot aqueous solution that would smash an enzyme :-)
> > I'm not an expert on the ionic liquids field or in simulating reactions,
> > but ionic liquids have been used in eg. microwave-assisted synthesis
> > with promising results. If one wants to study the reactions that take
> > place in ionic liquids, with or without an enzyme catalysing it, are
> > there any well-known procedures to follow? Is Gromacs the correct tool
> > for that? I'm not going to study such reactions, at least not at the
> > moment, but I'd just like to know how/if they can be done.
> If you distort the solvent too far from pure water, the parameterization
> process of these force fields will no longer be valid for studying the
> systems you want. Parameterizing new force fields for these solvents is
> probably not a worthwhile undertaking, and definitely not one to do
> lightly.
> Mark
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What a coincidence!
A student in the biology major come to me he want to do simulation with
ionic liquid.
I have much doubt about that kind of simulation but becase he is eager to do
I try to make the solvent by placing the molecules in lattice and run MD
under pressure coupling.
Though I am also a beginner in this field, I am not sure of the plausiblity
of this method but it seems to be OK to me.

'God used beautiful mathematics in creating the world.'
-Paul Dirac
'But he created too many object.'
-Seungpyo Hong

Seungpyo Hong
Master student at PBIL(Protein BioInformatics Lab.) in KAIST, Daejeon Korea
Tel. (82)-18-372-2468
sphong_ at kaist.ac.kr
sp1020 at gmail.com
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