[gmx-users] trjconv

Tsjerk Wassenaar tsjerkw at gmail.com
Wed Sep 10 09:05:13 CEST 2008

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.



On Tue, Sep 9, 2008 at 9:47 PM, rams rams <rams.crux at gmail.com> 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 at 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-request at 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

More information about the gromacs.org_gmx-users mailing list