Hi,
I suspect your restart file was written as an Amber ASCII coordinate
trajectory (check the output from cpptraj to confirm this). For output
trajectories cpptraj will use the filename extension to determine the
desired format when no format keyword is present; the recognized
format extension for Amber ASCII restart files is '.rst7', not '.rst'.
To force writing as an Amber ASCII restart specify 'restart', e.g.
trajout New_2NPT.rst restart
Hope this helps,
-Dan
On Mon, Dec 17, 2018 at 1:18 PM Lucas Bandeira
<bandeiralucas97.gmail.com> wrote:
>
> Dear Dan,
>
> thank you very much for your help.
>
> But now I am having another problem. I am trying to run a NVT simulation
> using the latter restart file generated by cpptraj, but when I try this in
> the output file of the NVT simulation is shown the following error: I could
> not find the number of atoms or the time on the second line of your inpcrd
> file [New_2NPT.rst]. Bad INPCRD file!
>
> Could you help me with this?
>
> Thank you in advance,
>
> Lucas
>
> On Mon, Dec 17, 2018 at 3:14 PM Daniel Roe <daniel.r.roe.gmail.com> wrote:
>
> > Hi,
> >
> > You can try to use cpptraj for this:
> >
> > parm myparm.parm7
> > trajin restart.rst7
> > box x <x value> y <y value> z <z value>
> > trajout restart.newbox.rst7
> > go
> >
> > Hope this helps,
> >
> > -Dan
> >
> > On Mon, Dec 17, 2018 at 11:43 AM Lucas Bandeira
> > <bandeiralucas97.gmail.com> wrote:
> > >
> > > Dear AMBER comunnity,
> > >
> > > I'm trying to modify the box lengths in a .rst file according to AMBER
> > > Advance Tutorial Section 2. I want to add the average box length in the
> > > restart file, but I have no idea what to do, I have tried ChBox, but it
> > > doesn't work. Could you help me with this problem?
> > >
> > > Thank you
> > >
> > > Lucas
> > > _______________________________________________
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> > > AMBER.ambermd.org
> > > http://lists.ambermd.org/mailman/listinfo/amber
> >
> > _______________________________________________
> > AMBER mailing list
> > AMBER.ambermd.org
> > http://lists.ambermd.org/mailman/listinfo/amber
> >
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Received on Mon Dec 17 2018 - 11:30:03 PST
