[AMBER] CPPTRAJ "usefrcascoords"

From: SARAH JEANNE LEFAVE <s.lefave.utah.edu>
Date: Thu, 8 Nov 2018 20:33:36 +0000

Hi all,

We have been outputting both force and velocity data into a combined NetCDF file. In cpptraj when we do the following with ‘usefrcascoords’ the coordinates that are being output are still the positional coordinates. We get the same values regardless of ‘usefrcascoords’ being present.

parm parameter.parm7
trajin combinedtraj.nc usefrcascoords
trajout forces.pdb pdb

We have also used the “mdfrc” flag with trajout to generate a new NetCDF file then used ncdump to get a readable file. This file does contain both positional coordinates and force data but it would be preferable to have separate be able to generate a separate coordinate and force file.

parm parameter.parm7
trajin combinedtraj.nc
trajout forces.nc mdfrc

Is there something we are missing with cpptraj?
Thank you!
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Received on Thu Nov 08 2018 - 13:00:02 PST
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