1GMX-CONVERT-TPR(1)                  GROMACS                 GMX-CONVERT-TPR(1)
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NAME

6       gmx-convert-tpr - Make a modifed run-input file
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SYNOPSIS

9          gmx convert-tpr [-s [<.tpr/.gro/...>]] [-n [<.ndx>]]
10                       [-o [<.tpr/.gro/...>]] [-extend <time>] [-until <time>]
11                       [-nsteps <int>]
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DESCRIPTION

14       gmx convert-tpr can edit run input files in three ways.
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16       1.  by  modifying  the number of steps in a run input file with options
17       -extend, -until or -nsteps (nsteps=-1 means unlimited number of steps)
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19       2. by creating a .tpx file for a subset  of  your  original  tpx  file,
20       which  is  useful  when  you  want to remove the solvent from your .tpx
21       file, or when you want to make e.g. a pure Calpha .tpx file.  Note that
22       you may need to use -nsteps -1 (or similar) to get this to work.  WARN‐
23       ING: this .tpx file is not fully functional.
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25       3. by setting the charges of a specified group to zero. This is  useful
26       when  doing free energy estimates using the LIE (Linear Interaction En‐
27       ergy) method.
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OPTIONS

30       Options to specify input files:
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32       -s [<.tpr/.gro/...>] (topol.tpr)
33              Run input file to modify: tpr gro g96 pdb brk ent
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35       -n [<.ndx>] (index.ndx) (Optional)
36              File containing additional index groups
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38       Options to specify output files:
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40       -o [<.tpr/.gro/...>] (tprout.tpr) (Optional)
41              Generated modified run input file: tpr gro g96 pdb brk ent
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43       Other options:
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45       -extend <time> (0)
46              Extend runtime by this amount (ps)
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48       -until <time> (0)
49              Extend runtime until this ending time (ps)
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51       -nsteps <int> (0)
52              Change the number of steps remaining to be made
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SEE ALSO

55       gmx(1)
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57       More    information    about    GROMACS    is    available    at     <‐
58       http://www.gromacs.org/>.
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61       2022, GROMACS development team
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662022.3                           Sep 02, 2022               GMX-CONVERT-TPR(1)
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