Hi Justin Thanks for your answer. I had check the relevant sugar, but I still have the problem of parameterization of the open GLC ring that forms the lactitol molecule. If you know of a similar example please let me know. Thanks very much Carmen > > ceste...@unsl.edu.ar wrote: >> Hi All >> I am trying to analize the dynamics of polysaccharid which include >> lactitol grups (b-D-Galp-(1-4)-D-Glc-ol), using ffG53a6 force field. >> I need to make a new building block in .rtp file, but I don´t know about >> the proper parameters. > > Most of the fundamental building blocks you need are already present in > the > force field. Check out the relevant .rtp file and you'll find the sugars, > as > well as phosphate within a few entities. > > Validation will be another story, unless you think "chemical intuition" > will be > enough. But real parameter development is laborious. See here: > > http://wiki.gromacs.org/index.php/Parameterization > > -Justin > >> Someone has made a lactitol´s block or can help me with the proper >> parameters? >> Any help would be appreciated. >> Carmen >> >> >> _______________________________________________ >> 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 gmx-users-requ...@gromacs.org. >> Can't post? Read http://www.gromacs.org/mailing_lists/users.php >> > > -- > ======================================== > > Justin A. Lemkul > Graduate Research Assistant > ICTAS Doctoral Scholar > Department of Biochemistry > Virginia Tech > Blacksburg, VA > jalemkul[at]vt.edu | (540) 231-9080 > http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin > > ======================================== > _______________________________________________ > 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 gmx-users-requ...@gromacs.org. > Can't post? Read http://www.gromacs.org/mailing_lists/users.php >
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