DOKK / manpages / debian 10 / 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) or a checkpoint file (.cpt) and prints that to standard output in a readable format. This program is essential for checking your run input file in case of problems.

The program can also preprocess a topology to help finding problems. Note that currently setting GMXLIB is the only way to customize directories used for searching include files.

Options to specify input files:

Portable xdr run input file
Trajectory: xtc trr cpt gro g96 pdb tng
Energy file
Checkpoint file
Topology file
Hessian matrix

Options to specify output files:

grompp input file with MD parameters

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

•
Position restraint output from -sys -s is broken

gmx(1)

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2019, GROMACS development team

February 15, 2019 2019.1