tsjerkw at gmail.com
Wed Sep 10 09:05:13 CEST 2008
-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.
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Tsjerk A. Wassenaar, Ph.D.
Junior UD (post-doc)
Biomolecular NMR, Bijvoet Center
3584 CH Utrecht
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