thank you Guanglei,
I tried that one but did not work until I added the nobox, now it's
working.
fabian.
On Tue, 2006-08-01 at 11:30 -0400, Guanglei Cui wrote:
> Hi Fabian,
>
> Try "trajout bestC0.crd restart". By default, ptraj dumps trajectories.
> To dump inpcrd format, use restart. It's described in amber manual,
> ptraj section.
>
> Guanglei
>
> Fabián Alejandro Rodríguez wrote:
> > hello,
> > I ran MD and I have a snapshot of the trajectory that I want to take out
> > and minimise energy.
> > I can extract the coordinates, but probably in the wrong format to be
> > read by sander. I did
> > trajin ../iBdnaVac300KequilEnd200psC0.traj 15 15
> > trajout bestC0.crd
> >
> > and this crd file is different from the inpcrd that I had for the fist
> > time from tleap.
> >
> > the question is: How do I extract the coordinates from the trajectory in
> > the right format to then minimise energy?
> >
> > thank you,
> > fabian.
> >
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Received on Wed Aug 02 2006 - 06:07:12 PDT
