Hi,
The ".crd" extension for output trajectories means "Amber ASCII
trajectory" (you can verify this in the output from CPPTRAJ under
OUTPUT TRAJECTORIES ). Trajectories cannot be used to restart MD
simulations. You need to convert to a restart format (ASCII or
netcdf), either by using the appropriate keyword or extension (e.g.
.rst7): see the manual for full details.
-Dan
On Mon, Feb 3, 2020 at 4:16 AM MYRIAN TORRES RICO
<myriam.torres.iiq.csic.es> wrote:
>
>
> Hi,
>
> I have problem with my coordenates extension. I want to launch a short
> molecular dynamic with restrictions using the final coordenates, to
> correct the distorsions in my complexe.
> At first this error appeared:
>
> Could not read second line of ./leap/smp-198mdk0rig_vcon3.mdcrd
>
>
> So, I though to change the extension of this file to .crd. I created
> the next script:
>
> parm smp-198-mdk0rig.top
> trajin smp-198mdk0rig_vcon3.mdcrd
> trajout smp-198mdk0rig_vcon3.crd
> go
> exit
>
>
> The extension changed, but this error continues appearing...any idea?
>
>
>
> Thanx in advance,
>
>
> Myriam
>
>
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Received on Mon Feb 03 2020 - 05:30:02 PST
