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 [email protected] > 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 [email protected] 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
