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tpbconvMain Table of Contents |
VERSION 3.1
Thu 28 Feb 2002
| VERSION 3.1 |
tpbconv can edit run input files in three ways.
1st. by creating a run input file for a continuation run when your simulation has crashed due to e.g. a full disk, or by making a continuation run input file. Note that a frame with coordinates and velocities is needed, which means that when you never write velocities, you can not use tpbconv and you have to start the run again from the beginning.
2nd. by creating a tpx file for a subset of your original tpx file, which is useful when you want to remove the solvent from your tpx file, or when you want to make e.g. a pure Ca tpx file. WARNING: this tpx file is not fully functional. 3rd. by setting the charges of a specified group to zero. This is useful when doing free energy estimates using the LIE (Linear Interactio Energy) method.
| option | filename | type | description |
|---|---|---|---|
| -s | topol.tpr | Input | Generic run input: tpr tpb tpa |
| -f | traj.trr | Input, Opt. | Full precision trajectory: trr trj |
| -n | index.ndx | Input, Opt. | Index file |
| -o | tpxout.tpr | Output | Generic run input: tpr tpb tpa |
| 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 | 0 | Set the nicelevel |
| -time | real | -1 | Continue from frame at this time (ps) instead of the last frame |
| -extend | real | 0 | Extend runtime by this amount (ps) |
| -until | real | 0 | Extend runtime until this ending time (ps) |
| -[no]zeroq | bool | no | Set the charges of a group (from the index) to zero |