| VERSION 4.6.3 |
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.
option | filename | type | description |
---|---|---|---|
-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 |
option | type | default | description |
---|---|---|---|
-[no]h | bool | no | Print help info and quit |
-[no]version | bool | no | Print version info and quit |
-nice | int | 0 | Set the nicelevel |
-[no]nr | bool | yes | Show index numbers in output (leaving them out makes comparison easier, but creates a useless topology) |
-[no]sys | bool | no | List the atoms and bonded interactions for the whole system instead of for each molecule type |