Hi,
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
MMTK.
Does anyone know how to convert the GROMACS trajectories such that nMolDyn
can be used for calculation of correlation and intermediate scattering
functions?
I appreciate any suggestion.
Regards Tobias
--
Tobias Unruh
TU Muenchen, FRM-II
85747 Garching, Germany
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