Provided by: gromacs-data_2019.3-2_all
gmx-convert-tpr - Make a modifed run-input file
gmx convert-tpr [-s [<.tpr>]] [-n [<.ndx>]] [-o [<.tpr>]] [-extend <real>] [-until <real>] [-nsteps <int>] [-[no]zeroq]
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 to specify input files: -s [<.tpr>] (topol.tpr) Portable xdr run input file -n [<.ndx>] (index.ndx) (Optional) Index file Options to specify output files: -o [<.tpr>] (tprout.tpr) Portable xdr run input file Other options: -extend <real> (0) Extend runtime by this amount (ps) -until <real> (0) Extend runtime until this ending time (ps) -nsteps <int> (0) Change the number of steps -[no]zeroq (no) Set the charges of a group (from the index) to zero
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2019, GROMACS development team