Re: [AMBER] Issue about atomic forces acting on each atom

From: Daniel Roe via AMBER <>
Date: Mon, 26 Jun 2023 08:49:07 -0400


On Fri, Jun 23, 2023 at 6:36 AM 簡羲煥 via AMBER <> wrote:
> However, when I would like to convert the mdcrd file to the .pdb format using cpptraj with the .in file (as shown below), it is not possible to obtain the forces acting on each atom.

The PDB format by convention only contains coordinates. To force
cpptraj to write forces from a netcdf input trajectory to a PDB file,
use the 'usefrcascoords' (use forces as coordinates) keyword, e.g.

parm myparm.parm7
trajin usefrcascoords
trajout forces.pdb pdb

Hope this helps,


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Received on Mon Jun 26 2023 - 06:00:02 PDT
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