gmx dump¶
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