[gmx-users] Ionic liquids

[Sampo Karkola]

Hi,

nice to hear that someone else is also interested in doing MD in room 
temperature ionic liquids. What kind of ions do you use? Bmim chlorides 
perhaps, or do you have a larger counterion to bmim? Or a completely 
different cation? As Mark pointed out, if you do not have a properly 
parameterised  force field for ILs, the results probably are not 
reliable, but I still would like to hear how did you define the 
parameters and how the mdruns performed.

Regards,

Sampo

______________________________
Sampo Karkola
Doctoral student

Laboratory of Organic Chemistry
Department of Chemistry
POBox 55, FIN-00014
University of Helsinki
Finland

tel. +358 9 19150369
fax. +358 9 19150366
sampo.karkola at helsinki.fi

SeungPyo Hong wrote:
> 
> On 8/16/07, *Mark Abraham* <Mark.Abraham at anu.edu.au 
> <mailto: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 it.
> 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 <mailto:sphong_ at kaist.ac.kr>
> sp1020 at gmail.com <mailto:sp1020 at gmail.com>
> 
> 
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