On 8/16/07, Mark Abraham <[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 > _______________________________________________ > gmx-users mailing list [email protected] > http://www.gromacs.org/mailman/listinfo/gmx-users > Please search the archive at http://www.gromacs.org/search before posting! > Please don't post (un)subscribe requests to the list. Use the > www interface or send it to [EMAIL PROTECTED] > Can't post? Read http://www.gromacs.org/mailing_lists/users.php >
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] [EMAIL PROTECTED]
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