[gmx-users] Ionic liquids
Sampo Karkola
sampo.karkola at helsinki.fi
Wed Aug 22 07:38:47 CEST 2007
Hi and thanks for sharing,
as pointed out earlier in this list, there is a published force field
for ILs to be used in gromacs. Maybe that would be a good starting point
for you, too. If I remember correct, they did not have the same ions,
but they had the most common ones.
I am not going to do any simulations with ILs, I'm just curious to see
the development around ILs.
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:
> Sorry for late respond~
> I totally agree with you.
> Frankly, I don't have any idea about that kind of idea.
> I just help the guy to do what he want to do.
> Anyhow, as Mark said, I think some experiment is required to get a
> meaningful result.
>
> First I warn you that this is not a good approach at all.
> He want to simulate [EtNH3]+ [NO3]-.
> I think that the structure of the is relatively simple and thus made
> their structure with WebMO(Gaussian).
> Then to get the groamcs topology, I use PRODRG server.
> The partial charge of them are corrected to same as Gaussian result.
>
> Then I placed them in a lattice with a same interval.
> And run MD simulation with only solvent.
> By doing this I can get a solvent coordinate in a box.
>
> Using this solvent coordinate and topology, you can run MD.
> But PRODRG does not give an accurate information and thus be careful.
>
> Good luck
>
> On 8/16/07, *Sampo Karkola* <sampo.karkola at helsinki.fi
> <mailto:sampo.karkola at helsinki.fi>> wrote:
>
> 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 <mailto: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>
> > <mailto: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>
> <mailto:sphong_ at kaist.ac.kr <mailto:sphong_ at kaist.ac.kr>>
> > sp1020 at gmail.com <mailto:sp1020 at gmail.com>
> <mailto:sp1020 at gmail.com <mailto:sp1020 at gmail.com>>
> >
> >
> >
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>
>
> --
> --------------------------------------------------
> 'God used beautiful mathematics in creating the world.'
> -Paul Dirac
> 'But he created too many objects.'
> -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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