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>]] [-n [<.ndx>]] [-o [<.tpr>]]
10                       [-extend <real>] [-until <real>] [-nsteps <int>]
11                       [-[no]zeroq]
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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
27       Energy) method.
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OPTIONS

30       Options to specify input files:
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32       -s [<.tpr>] (topol.tpr)
33              Portable xdr run input file
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35       -n [<.ndx>] (index.ndx) (Optional)
36              Index file
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38       Options to specify output files:
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40       -o [<.tpr>] (tprout.tpr)
41              Portable xdr run input file
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43       Other options:
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45       -extend <real> (0)
46              Extend runtime by this amount (ps)
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48       -until <real> (0)
49              Extend runtime until this ending time (ps)
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51       -nsteps <int> (0)
52              Change the number of steps
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54       -[no]zeroq (no)
55              Set the charges of a group (from the index) to zero
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SEE ALSO

58       gmx(1)
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60       More    information    about    GROMACS    is    available    at     <‐
61       http://www.gromacs.org/>.
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64       2019, GROMACS development team
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692019.2                           Apr 16, 2019               GMX-CONVERT-TPR(1)
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