DOKK / manpages / debian 11 / gromacs-data / gmx-convert-tpr.1.en
GMX-CONVERT-TPR(1) GROMACS GMX-CONVERT-TPR(1)

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:

Portable xdr run input file
Index file

Options to specify output files:

Portable xdr run input file

Other options:

Extend runtime by this amount (ps)
Extend runtime until this ending time (ps)
Change the number of steps
-[no]zeroq (no)
Set the charges of a group (from the index) to zero

gmx(1)

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2021, GROMACS development team

March 29, 2021 2020.6-Debian-2020.6-2