[gmx-users] Conversion of trajectories to netcdf format

Tobias Unruh Tobias.Unruh at frm2.tum.de
Tue Feb 24 18:00:09 CET 2009


I would like to use nMolDyn for the analysis of the GROMACS trajectories.

I tried VMD and catdcd to convert trr/tpr files to dcd/pdb files. But the
conversion of the dcd/pdb files to nc (netcdf) files using the dcd_to_nc
program of the nMolDyn package does not work. Obviously the header of the
dcd file differs from what is expected by the dcd_to_nc program which uses

Does anyone know how to convert the GROMACS trajectories such that nMolDyn 
can be used for calculation of correlation and intermediate scattering 

I appreciate any suggestion.

Regards Tobias

Tobias Unruh
TU Muenchen, FRM-II
85747 Garching, Germany

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