<br><div><span class="gmail_quote">On 8/16/07, <b class="gmail_sendername">Mark Abraham</b> <<a href="mailto:Mark.Abraham@anu.edu.au">Mark.Abraham@anu.edu.au</a>> wrote:</span><blockquote class="gmail_quote" style="border-left: 1px solid rgb(204, 204, 204); margin: 0pt 0pt 0pt 0.8ex; padding-left: 1ex;">
Sampo Karkola wrote:<br>> Dear all,<br>><br>> I was wondering if there are any parameters defined for ionic liquids?<br>> Some enzymes have retained their activity when the solvent has been a<br>> mixture of water and ionic liquids and it would be interesting to study
<br>> the actual catalytical reactions in such a solvent.<br><br>I don't know how you can mix an ionic liquid and water and not get a<br>really hot aqueous solution that would smash an enzyme :-)<br><br>> I'm not an expert on the ionic liquids field or in simulating reactions,
<br>> but ionic liquids have been used in eg. microwave-assisted synthesis<br>> with promising results. If one wants to study the reactions that take<br>> place in ionic liquids, with or without an enzyme catalysing it, are
<br>> there any well-known procedures to follow? Is Gromacs the correct tool<br>> for that? I'm not going to study such reactions, at least not at the<br>> moment, but I'd just like to know how/if they can be done.
<br><br>If you distort the solvent too far from pure water, the parameterization<br>process of these force fields will no longer be valid for studying the<br>systems you want. Parameterizing new force fields for these solvents is
<br>probably not a worthwhile undertaking, and definitely not one to do lightly.<br><br>Mark<br>_______________________________________________<br>gmx-users mailing list <a href="mailto:gmx-users@gromacs.org">gmx-users@gromacs.org
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<a href="http://www.gromacs.org/mailing_lists/users.php">http://www.gromacs.org/mailing_lists/users.php</a><br></blockquote></div><br>What a coincidence! <br>
A student in the biology major come to me he want to do simulation with ionic liquid. <br>
I have much doubt about that kind of simulation but becase he is eager to do it.<br>
I try to make the solvent by placing the molecules in lattice and run MD under pressure coupling. <br>
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.<br clear="all"><br>-- <br>--------------------------------------------------<br>'God used beautiful mathematics in creating the world.'
<br>-Paul Dirac <br>'But he created too many object.'<br>-Seungpyo Hong <br><br>Seungpyo Hong <br>Master student at PBIL(Protein BioInformatics Lab.) in KAIST, Daejeon Korea<br>Tel. (82)-18-372-2468<br><a href="mailto:sphong_@kaist.ac.kr">
sphong_@kaist.ac.kr</a><br><a href="mailto:sp1020@gmail.com">sp1020@gmail.com</a>