Hi,
Try using the 'veltraj' keyword for 'trajout', i.e.
trajout mytraj.dcd veltraj
-Dan
On Tue, May 9, 2023 at 9:59 AM Shakuntala Dhurua <518cy6026.nitrkl.ac.in> wrote:
>
> Thank you for reply.
> I tried this command which you have suggest
> trajin mytraj.nc mdvel velocities.mdvel
> trajout mytraj.dcd
>
> Here, I am getting only one output file where both .coordinate and velocity information are there.
> I need velocity information in separate file in .veldcd format. So, please suggest is there any way to convert .mdvel to .veldcd.
>
>
> Thank You in advanced
>
> With regards,
> Shakuntala Dhurua
> Research scholar
>
> ----- Original Message -----
> From: "amber" <amber.ambermd.org>
> To: "Shakuntala Dhurua" <518cy6026.nitrkl.ac.in>, "amber" <amber.ambermd.org>
> Sent: Tuesday, May 9, 2023 6:56:50 PM
> Subject: Re: [AMBER] Convertion of .mdvel to .veldcd
>
> Assuming "veldcd" is just a DCD file with velocity information, you
> should be able to just output to a DCD file, something like:
>
> trajin mytraj.nc mdvel velocities.mdvel
> trajout mytraj.dcd
>
> If your velocities are in the NetCDF coordinate file already you won't
> need the mdvel keyword.
>
> -Dan
>
> On Tue, May 9, 2023 at 8:30 AM Shakuntala Dhurua via AMBER
> <amber.ambermd.org> wrote:
> >
> > Dear Amber Community,
> >
> > I have generated .mdvel and .nc trajectory files using AMBER12.
> > For some analysis purposes, I need to convert .mdvel to the .veldcd format of NAMD.
> > I can convert a .nc file to a .dcd file using cpptraj but cannot
> > convert .mdvel to .veldcd format.
> >
> > Can anyone please suggest how this can be converted?
> >
> >
> > Thank You
> >
> > with regards
> > Shakuntala Dhurua
> > Research scholar
> > NIT ROURKELA
> >
> > _______________________________________________
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> > AMBER.ambermd.org
> > http://lists.ambermd.org/mailman/listinfo/amber
>
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Received on Tue May 09 2023 - 13:00:02 PDT
