DOKK / manpages / debian 12 / gromacs-data / gmx-dump.1.en
GMX-DUMP(1) GROMACS GMX-DUMP(1)

gmx-dump - Make binary files human readable

gmx dump [-s <.tpr>] [-f <.xtc/.trr/...>] [-e <.edr>] [-cp <.cpt>]


         [-p <.top>] [-mtx <.mtx>] [-om <.mdp>] [-[no]nr]


         [-[no]param] [-[no]sys] [-[no]orgir]


gmx dump reads a run input file (.tpr), a trajectory (.trr/.xtc/tng), an energy file (.edr), a checkpoint file (.cpt) or topology file (.top) and prints that to standard output in a readable format. This program is essential for checking your run input file in case of problems.

Options to specify input files:

Run input file to dump
Trajectory file to dump: xtc trr cpt gro g96 pdb tng
Energy file to dump
Checkpoint file to dump
Topology file to dump
Hessian matrix to dump

Options to specify output files:

grompp input file from run input file

Other options:

-[no]nr (yes)
Show index numbers in output (leaving them out makes comparison easier, but creates a useless topology)
-[no]param (no)
Show parameters for each bonded interaction (for comparing dumps, it is useful to combine this with -nonr)
-[no]sys (no)
List the atoms and bonded interactions for the whole system instead of for each molecule type
-[no]orgir (no)
Show input parameters from tpr as they were written by the version that produced the file, instead of how the current version reads them

•
The .mdp file produced by -om can not be read by grompp.

gmx(1)

More information about GROMACS is available at <http://www.gromacs.org/>.

2023, GROMACS development team

February 3, 2023 2022.5