Hi Lin, You should check the manual, check the literature on cross validation of MD/NMR, and note that the tutorial you've been following has two items related to it, namely distance analysis, including NOE back calculation, and calculation of order parameters.
Hope it helps, Tsjerk On Fri, Sep 18, 2009 at 8:54 AM, Berk Hess <g...@hotmail.com> wrote: > > >> Date: Fri, 18 Sep 2009 16:24:21 +1000 >> From: mark.abra...@anu.edu.au >> To: gmx-users@gromacs.org >> Subject: Re: [gmx-users] Can Gromacs produce the data from NMR? >> >> Chih-Ying Lin wrote: >> > >> > >> > HI >> > Can Gromacs produce the data from NMR? >> >> No, if my guess at what "data" you mean is right. Why don't you ask a >> full question? :-) >> >> Mark > > I don't think that is a correct answer. > I would say MD will never produce data from NMR. > But Gromacs can calculate several quantities that one can > measure with NMR (but spectra is not one of them). > > Berk > > > ________________________________ > Express yourself instantly with MSN Messenger! MSN Messenger > _______________________________________________ > gmx-users mailing list gmx-us...@gromacs.org > http://lists.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 > -- 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://lists.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
