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gmxdumpMain Table of Contents |
VERSION 4.6.4
Wed 13 Nov 2013
| VERSION 4.6.4 |
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 |