Hi,
What version of cpptraj are you using? If it's a more recent one then
the keyword you want is 'mdvel' for velocities only.
Hope this helps,
-Dan
On Wed, Apr 4, 2018 at 6:20 AM, Mohd Farid Ismail
<mohd.farid.ismail.yandex.com> wrote:
> Dear Amber users/developers,
>
> I have to analyze a gromacs trajectory that contains the coordinate and
> velocity in one file, npt2.trr using AmberTools17. For storage purposes, I
> want to split this file into the appropriate mdcrd.nc and mdvel.nc. In the
> manual, it says that it's possible to write the velocity only to the Amber
> NetCDF file if I append the word velocity at the end of a trajout command. I
> put the following commands into a script:
>
> trajin npt2.trr
> trajout mdcrd.nc novelocity
> trajout mdvel.nc velocity
>
> But I ran the script, I get "Warning: The 'velocity' keyword is no longer
> necessary and has been deprecated." for the "trajout mdvel.nc velocity" (3rd
> line) command, and two files, mdcrd.nc (5GB) and mdvel.nc (10GB). It seems
> that the mdvel.nc contains both the coordinate and the velocity. Is there a
> way to only save the velocity in the mdvel.nc file?
>
>
> --
> Mohd Farid Ismail
>
>
--
-------------------------
Daniel R. Roe
Laboratory of Computational Biology
National Institutes of Health, NHLBI
5635 Fishers Ln, Rm T900
Rockville MD, 20852
https://www.lobos.nih.gov/lcb
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Received on Tue Apr 10 2018 - 07:00:03 PDT
