Hi Antonello, Note that parameterization of compounds is not for the faint of heart (http://wiki.gromacs.org/index.php/Parameterization). For chitosan, you first want to get the parameters for one building block right. In case you want to use the GROMOS force field, search papers of Roberto Lins, who parameterized the sugars for the GROMOS 45a3 force field. Then go for di- and tri-glycans and be sure that these give reasonable behaviour. If that works, you can go for the larger ones, ideally writing a .rtp building block CTS and contributing it on the gromacs contributions site :)
Note also that I'm conveniently neglecting any work you presumably did w.r.t. parameterization, assuming that you didn't do it in a correct manner, since you mention you get (otherwise unspecified) poor results. If you think I'm too harsh on you, you should really consider taking Yang Ye's advice and give more information about the things you did and the nature of your poor results. Cheers, Tsjerk On 7/31/07, Yang Ye <[EMAIL PROTECTED]> wrote: > Hi, > > Please describe clearly your "poor results". > > Regards, > Yang Ye > > On 7/31/2007 10:55 PM, Antonello wrote: > > Dear gromacs users, > > > > > > > > i apply to your kind attention to know if someone have already parametrized > > the > > chitosan structure. > > > > I am trying to do it but with poor results. > > > > > > Can you help me? > > > > > > Thanking in advance > > > > > > Dipartimento di Medicina Sperimentale > > Universita' degli Studi di Parma > > > > > > _______________________________________________ > > 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 > -- Tsjerk A. Wassenaar, Ph.D. Junior UD (post-doc) Biomolecular NMR, Bijvoet Center Utrecht University Padualaan 8 3584 CH Utrecht The Netherlands P: +31-30-2539931 F: +31-30-2537623 _______________________________________________ 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
