[gmx-users] PBC problem
and.carotti at farmchim.uniba.it
Mon Jul 12 16:12:35 CEST 2004
trjconv -f traj.trr -s file_MD.tpr -fit -o traj_fitted.trr -n index.ndx
but I'm still having the error message invalid argument -o for
(probably silly but I've also tried to use as argument for fit:
Ref_struct.gro and file_MD.tpr)
----- Original Message -----
From: "David van der Spoel" <spoel at xray.bmc.uu.se>
To: "Discussion list for GROMACS users" <gmx-users at gromacs.org>
Sent: Monday, July 12, 2004 4:01 PM
Subject: Re: [gmx-users] PBC problem
> On Mon, 2004-07-12 at 15:30, Xavier Periole wrote:
> > Andrea Carotti wrote:
> > >Dear Xavier,
> > > trying your command, i have the message:
> > >invalid argument -o for option -fit...
> > >There is something i'm missing?
> > >TNX again
> > >
> you need a refernce structure or tpr
> > >
> > I can't think about something wrong. I just tried again on a trajectory
> > of mine and it went fine !!! Which version of Gromacs are you using ??
> > Can try to put "yes" in argument but it is not supposed to need it !!
> > XAvier
> David van der Spoel, PhD, Assoc. Prof., Molecular Biophysics group,
> Dept. of Cell and Molecular Biology, Uppsala University.
> Husargatan 3, Box 596, 75124 Uppsala, Sweden
> phone: +46 18 471 4205 fax: +46 18 511 755
> spoel at xray.bmc.uu.se spoel at gromacs.org http://xray.bmc.uu.se/~spoel
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