Man page - gmx-convert-tpr(1)
Packages contains this manual
- gmx-trjorder(1)
- gmx-wheel(1)
- gmx-genion(1)
- gmx-energy(1)
- gmx-rmsdist(1)
- gmx-sham(1)
- gmx-helixorient(1)
- gmx-select(1)
- gmx-nmeig(1)
- gmx-density(1)
- gmx-genrestr(1)
- gmx-bar(1)
- gmx-lie(1)
- gmx-filter(1)
- gmx-scattering(1)
- gmx-anaeig(1)
- gmx-covar(1)
- gmx_d(1)
- gmx-genconf(1)
- gmx-mdrun(1)
- gmx-velacc(1)
- gmx-tcaf(1)
- gmx-insert-molecules(1)
- gmx-bundle(1)
- gmx-hydorder(1)
- gmx-editconf(1)
- gmx-msd(1)
- gmx-confrms(1)
- gmx-cluster(1)
- gmx-saltbr(1)
- gmx-potential(1)
- gmx-current(1)
- gmx-freevolume(1)
- gmx-make_ndx(1)
- gmx-enemat(1)
- gmx(1)
- gmx-gyrate(1)
- gmx-solvate(1)
- gmx-densmap(1)
- gmx-rotacf(1)
- gmx-helix(1)
- gmx_mpi(1)
- gmx-convert-tpr(1)
- gmx-convert-trj(1)
- gmx-polystat(1)
- gmx-angle(1)
- gmx-xpm2ps(1)
- gmx-pdb2gmx(1)
- gmx-sasa(1)
- gmx-x2top(1)
- gmx-trjcat(1)
- gmx-h2order(1)
- gmx-nmr(1)
- gmx-dump(1)
- gmx-spol(1)
- gmx-distance(1)
- gmx-clustsize(1)
- gmx-rama(1)
- gmx-chi(1)
- gmx-pme_error(1)
- gmx-order(1)
- gmx-gangle(1)
- gmx-eneconv(1)
- gmx-tune_pme(1)
- gmx-grompp(1)
- gmx-make_edi(1)
- gmx-trajectory(1)
- gmx-dipoles(1)
- gmx-awh(1)
- gmx-nonbonded-benchmark(1)
- gmx-analyze(1)
- demux(1)
- gmx-disre(1)
- gmx-saxs-legacy(1)
- gmx-sigeps(1)
- gmx-mdmat(1)
- xplor2gmx(1)
- gmx-check(1)
- gmx-vanhove(1)
- gmx-dssp(1)
- gmx-densorder(1)
- gmx-principal(1)
- gmx-mindist(1)
- gmx-spatial(1)
- gmx-wham(1)
- gmx-rmsf(1)
- gmx-dos(1)
- gmx-mk_angndx(1)
- gmx-nmens(1)
- gmx-dielectric(1)
- gmx-sorient(1)
- gmx-help(1)
- gmx-hbond-legacy(1)
- gmx-sans-legacy(1)
- gmx-gyrate-legacy(1)
- gmx-hbond(1)
- gmx-rotmat(1)
- gmx-extract-cluster(1)
- gmx-rms(1)
- gmx-dyecoupl(1)
- gmx-rdf(1)
- gmx-pairdist(1)
- gmx-trjconv(1)
- gmx-traj(1)
- gmx_mpi_d(1)
- gmx-report-methods(1)
- gmx-nmtraj(1)
apt-get install gromacs-data
Manual
GMX-CONVERT-TPR
NAMESYNOPSIS
DESCRIPTION
OPTIONS
SEE ALSO
COPYRIGHT
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. 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
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 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
SEE ALSO
gmx(1)
More information about GROMACS is available at <- http://www.gromacs.org/ >.
COPYRIGHT
2025, GROMACS development team