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| GMX-CONVERT-TPR(1) | GROMACS | GMX-CONVERT-TPR(1) |
NAME
gmx-convert-tpr - Make a modifed run-input fileSYNOPSIS
gmx convert-tpr [-s [<.tpr/.gro/...>]] [-n [<.ndx>]]
[-o [<.tpr/.gro/...>]] [-extend <time>] [-until <time>]
[-nsteps <int>] [-[no]zeroq]
DESCRIPTION
gmx convert-tpr can edit run input files in three ways.1. by modifying the number of steps in a run input file with options -extend, -until or -nsteps (nsteps=-1 means unlimited number of steps)
2. 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 Calpha .tpx file. Note that you may need to use -nsteps -1 (or similar) to get this to work. WARNING: this .tpx file is not fully functional.
3. by setting the charges of a specified group to zero. This is useful when doing free energy estimates using the LIE (Linear Interaction Energy) method.
OPTIONS
Options to specify input files:- -s [<.tpr/.gro/…>] (topol.tpr)
- Run input file to modify: tpr gro g96 pdb brk ent
- -n [<.ndx>] (index.ndx) (Optional)
- File containing additional index groups
Options to specify output files:
- -o [<.tpr/.gro/…>] (tprout.tpr) (Optional)
- Generated modified run input file: tpr gro g96 pdb brk ent
Other options:
- -extend <time> (0)
- Extend runtime by this amount (ps)
- -until <time> (0)
- Extend runtime until this ending time (ps)
- -nsteps <int> (0)
- Change the number of steps remaining to be made
- -[no]zeroq (no)
- Set the charges of a group (from the index) to zero
SEE ALSO
gmx(1)More information about GROMACS is available at <http://www.gromacs.org/>.
COPYRIGHT
2022, GROMACS development team| January 14, 2022 | 2021.5 |
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