You could potentially use cpptraj. If you just want the forces from a
combined NetCDF file into a NetCDF file containing only forces:
trajin combined.nc
trajout forces.nc mdfrc
If you want them in ASCII format you can write to Amber ASCII
trajectory format by using the forces as coordinates:
trajin combined.nc usefrcascoords:
trajout forces.crd
Hope this helps,
-Dan
On Mon, Apr 9, 2018 at 7:28 AM, Nikolay N. Kuzmich <nnkuzmich.gmail.com> wrote:
> Dear Amber users and developers,
>
> how is it possible to extract atom forces from the mdcrd file (NetCDF
> format)
> in some structured/ordered manner?
> I tried
> ncdump -v forces name.mdcrd
> and the output goes straight in the terminal window (presumably Fx, Fy, Fz).
>
> Kind regards,
> Nick
>
> Nikolay Kuzmich
> Department of Drug Safety,
> Research Institute of Influenza,
> WHO National Influenza Centre of Russia,
> 15/17 Professor Popov St.,
> Saint-Petersburg
> _______________________________________________
> AMBER mailing list
> AMBER.ambermd.org
> http://lists.ambermd.org/mailman/listinfo/amber
--
-------------------------
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 Mon Apr 09 2018 - 05:30:02 PDT
