NAME

       gmx-convert-tpr - Make a modified run-input file

SYNOPSIS

          gmx convert-tpr [-s [<.tpr/.gro/...>]] [-n [<.ndx>]]
                       [-o [<.tpr/.gro/...>]] [-extend <time>] [-until <time>]
                       [-nsteps <int>] [-[no]generate_velocities]
                       [-velocity_temp <real>] [-velocity_seed <int>]

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]generate_velocities (no)
              Reassign velocities, using a generated seed unless one is explicitly set

       -velocity_temp <real> (300)
              Temperature to use when generating velocities

       -velocity_seed <int> (-1)
              Random seed for velocities. If value is -1, a new one is generated

SEE ALSO

       gmx(1)

       More information about GROMACS is available at <http://www.gromacs.org/>.

COPYRIGHT

       2023, GROMACS development team

2023.3                                            Oct 19, 2023                                GMX-CONVERT-TPR(1)