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GMX-CONVERT-TPR(1) GROMACS GMX-CONVERT-TPR(1) 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. WARN- ING: 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 En- ergy) 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 ex- plicitly 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 gener- ated SEE ALSO gmx(1) More information about GROMACS is available at <- http://www.gromacs.org/>. COPYRIGHT 2025, GROMACS development team 2025.0 Feb 10, 2025 GMX-CONVERT-TPR(1)
NAME | SYNOPSIS | DESCRIPTION | OPTIONS | SEE ALSO | COPYRIGHT
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