Hi Tsjerk, It means the resulting trajectory is free from translational and rotational degrees of freedom which I can use for the studies of internal dynamics i suppose.
Ram. On Wed, Sep 10, 2008 at 3:05 AM, Tsjerk Wassenaar <[EMAIL PROTECTED]> wrote: > Hi Ram, > > -fit rot+trans performs an ordinary least-squares fit using the > reference structure provided with -s, removing rotational and > translational degrees of freedom. > > Cheers, > > Tsjerk > > On Tue, Sep 9, 2008 at 9:47 PM, rams rams <[EMAIL PROTECTED]> wrote: > > Dear Users, > > > > I have a question about the option -fit in trjconv. > > > > The default option with -fit is none. If I use the option as rot+trans, > does > > it mean that the rotational and translational motions are removed from > the > > trajectory ? If not, is there any option in gromacs, to create a > > translational and rotational free trajectory from the original trajecotry > > file ? I also want to make sure the usage of the command: > > > > trjconv -f original trr -s .tpr -o rot_trans_free.trr -fit rot+trans > > > > Thanks in advance. > > > > Ram. > > > > _______________________________________________ > > 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 >
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