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

       2025, GROMACS development team

2025.0                                            Feb 10, 2025                                GMX-CONVERT-TPR(1)

gmxconvert-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.tpxfileisnotfullyfunctional.

       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.

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

       Options to specify input files:

       -s[<.tpr/.gro/...>](topol.tpr)
              Run input file to modify: tprgrog96pdb 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: tprgrog96pdb 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

gmx(1)

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

          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>]