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g_disreMain Table of Contents |
VERSION 3.1
Thu 28 Feb 2002
| VERSION 3.1 |
g_disre computes violations of distance restraints. If necessary all protons can be added to a protein molecule. The program allways computes the instantaneous violations rather than time-averaged, because this analysis is done from a trajectory file afterwards it does not make sense to use time averaging.
An index file may be used to select specific restraints for printing.
| option | filename | type | description |
|---|---|---|---|
| -s | topol.tpr | Input | Generic run input: tpr tpb tpa |
| -f | traj.xtc | Input | Generic trajectory: xtc trr trj gro g96 pdb |
| -ds | drsum.xvg | Output | xvgr/xmgr file |
| -da | draver.xvg | Output | xvgr/xmgr file |
| -dn | drnum.xvg | Output | xvgr/xmgr file |
| -dm | drmax.xvg | Output | xvgr/xmgr file |
| -dr | restr.xvg | Output | xvgr/xmgr file |
| -l | disres.log | Output | Log file |
| -n | viol.ndx | Input, Opt. | Index file |
| option | type | default | description |
|---|---|---|---|
| -[no]h | bool | no | Print help info and quit |
| -[no]X | bool | no | Use dialog box GUI to edit command line options |
| -nice | int | 19 | Set the nicelevel |
| -b | time | -1 | First frame (ps) to read from trajectory |
| -e | time | -1 | Last frame (ps) to read from trajectory |
| -dt | time | -1 | Only use frame when t MOD dt = first time (ps) |
| -[no]w | bool | no | View output xvg, xpm, eps and pdb files |
| -ntop | int | 6 | Number of large violations that are stored in the log file every step |