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
[EMAIL PROTECTED]
SeungPyo Hong wrote:
On 8/16/07, *Mark Abraham* <[EMAIL PROTECTED]
<mailto:[EMAIL PROTECTED]>> 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
[EMAIL PROTECTED] <mailto:[EMAIL PROTECTED]>
[EMAIL PROTECTED] <mailto:[EMAIL PROTECTED]>
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