NAME
gmx-dump - Make binary files human readable
SYNOPSIS
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]
DESCRIPTION
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
Options to
specify input files:
-s <.tpr> (Optional)
Run input file to dump
-f <.xtc/.trr/...> (Optional)
Trajectory file to dump: xtc trr cpt gro g96 pdb tng
-e <.edr> (Optional)
Energy file to dump
-cp <.cpt> (Optional)
Checkpoint file to dump
-p <.top> (Optional)
Topology file to dump
-mtx <.mtx> (Optional)
Hessian matrix to dump
Options to
specify output files:
-om <.mdp> (Optional)
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
KNOWN ISSUES
|
• |
The .mdp file produced by -om can not be read by grompp. |
SEE ALSO
More information about GROMACS is available at <- http://www.gromacs.org/>.
COPYRIGHT
2020, GROMACS development team