SYNOPSIS

gmxdump -s topol.tpr -f traj.xtc -e ener.edr -cp state.cpt -p topol.top -mtx hessian.mtx -om grompp.mdp -[no]h -[no]version -nice int -[no]nr -[no]sys

DESCRIPTION

gmxdump reads a run input file ( .tpa/ .tpr/ .tpb), a trajectory ( .trj/ .trr/ .xtc), an energy file ( .ene/ .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.

FILES

-s topol.tpr Input, Opt.
 Run input file: tpr tpb tpa 

-f traj.xtc Input, Opt.
 Trajectory: xtc trr trj gro g96 pdb cpt 

-e ener.edr Input, Opt.
 Energy file 

-cp state.cpt Input, Opt.
 Checkpoint file 

-p topol.top Input, Opt.
 Topology file 

-mtx hessian.mtx Input, Opt.
 Hessian matrix 

-om grompp.mdp Output, Opt.
 grompp input file with MD parameters 

OTHER OPTIONS

-[no]hno
 Print help info and quit

-[no]versionno
 Print version info and quit

-nice int 0
 Set the nicelevel

-[no]nryes
 Show index numbers in output (leaving them out makes comparison easier, but creates a useless topology)

-[no]sysno
 List the atoms and bonded interactions for the whole system instead of for each molecule type