gmx-convert-tpr man page
gmx-convert-tpr — Make a modifed run-input file gmx convert-tpr can edit run input files in four ways. Options to specify input files: Options to specify output files: Other options: gmx(1) 2016, GROMACS development team gmx(1).
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. (OBSOLETE) by creating a run input file for a continuation run when your simulation has crashed due to e.g. a full disk, or by making a continuation run input file. This option is obsolete, since mdrun now writes and reads checkpoint files. Note that a frame with coordinates and velocities is needed. When pressure and/or Nose-Hoover temperature coupling is used an energy file can be supplied to get an exact continuation of the original run.
3. 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.
4. 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.
More information about GROMACS is available at <http://www.gromacs.org/>.
gmx convert-tpr can edit run input files in four ways.
Options to specify input files:
Options to specify output files:
2016, GROMACS development team