Hi people. Well, this thread is going to become an independet list for ILs.
We have developed a force field for a small set of cations and anions of ILs, few year ago, based on AMBER. At the moment, we are (slowly) finalizing publications on the extension of those for new sets of anions, all compatible with the earlier methodology. Also, we are moving our simulations from the original code to gromacs, and right now we have some topologies in test. In case someone is interested: de Andrade J, Boes ES, Stassen H, J. Phys. Chem. B 106 (14): 3546-3548 APR 11 2002 de Andrade J, Boes ES, Stassen H, J. Phys. Chem. B 106 (51): 13344-13351 DEC 26 2002 de Andrade J, Boes ES, Stassen H, Abst. Pap. Am Chem. Soc. 226: U618-U618 022-IEC Part 1, SEP 2003 de Andrade J, Boes ES, Stassen H, Ionic Liquids IIIA: Fundamentals, Progress, Challenges, and Opportunities, Properties and Structure ACS Symposium Series 901: 118-133 2005 By the way: simulating an IL solvationg an enzime can be quite a challenge: ILs simulation boxes shall never be too small due to the electrostatics, and all will dependes on the enzime size so. But it will be amazing interesting and should be tried. :) With the best regards, Jones On 8/16/07, Sampo Karkola <[EMAIL PROTECTED]> wrote: > Hi, > > thanks for the info! I also found a force field for AMBER. > > J. N. Canongia Lopes, J. Deschamps, A. A. H. P$dua, J. Phys. Chem. B. > 2004, 108, 2038 –2047. > > Sampo > > [EMAIL PROTECTED] wrote: > > Dear gmx users. > > > > I see that are people in the list asking for ionic liquids parameters. > > I have been working on ionic liquids and I recently published the > > parameterization of two ionic liquids ([BMIM][PF6] and [BMIM][NO3]) for > > the gromos force field using gromacs. > > > > The parameters are published in: Micaelo, N.M., Baptista, A.M., Soares, > > C.M. (2006) "Parameterization of 1-Butyl-3-Methylimidazolium > > Hexafluorophosphate/Nitrate Ionic Liquid for the GROMOS force field", > > J.Phys.Chem.B, 110, 14444-14451. > > > > Have fun. > > > > Nuno Micaelo > > > > E-mail: [EMAIL PROTECTED] > > www: www.itqb.unl.pt/~micaelo/ > > Phone: (351)214469611 > > Fax: (351)214411277 > > > > Instituto de Tecnologia Química e Biológica > > Protein Modeling Group > > Apartado 127 2781-901 Oeiras > > Portugal > > > > º¤ø,¸,ø¤º*`*º¤ø,¸¸,ø¤º*`*º¤ø,¸¸,ø¤º*`º¤ø,¸,ø > > ,ø¤º*`*º¤ø,¸¸,ø¤º*`*º¤ø,¸¸,ø¤º*`*º¤ø,,ø¤º*`* > > > > > > ------------------------------------------------------------------------ > > > > _______________________________________________ > > gmx-users mailing list gmx-users@gromacs.org > > 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 > _______________________________________________ > gmx-users mailing list gmx-users@gromacs.org > 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 >
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