tpbconv(1)

NAME
tpbconv - makes a run input file for restarting a crashed run VERSION 4.0.1

SYNOPSIS
tpbconv -s topol.tpr -f traj.trr -e ener.edr -n index.ndx -o tpxout.tpr -[no]h -nice int -nsteps int -runtime real -time real -extend real -until real -[no]zeroq -[no]cont

DESCRIPTION
tpbconv can edit run input files in four ways. 1st. by modifying the number of steps in a run input file with option -nsteps or option -runtime. 2st. (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 This option is obsolete, since mdrun now writes and reads checkpoint files.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. 3nd. 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 Ca tpx file. WARNING: this tpx file is not fully functional. 4rd. 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.

FILES
-s topol.tpr Input
 Run input file: tpr tpb tpa -f traj.trr Input, Opt.
 Full precision trajectory: trr trj cpt -e ener.edr Input, Opt.
 Energy file: edr ene -n index.ndx Input, Opt.
 Index file -o tpxout.tpr Output
 Run input file: tpr tpb tpa

OTHER OPTIONS
-[no]hno
 Print help info and quit -nice int 0
 Set the nicelevel -nsteps int -1
 Change the number of steps -runtime real -1
 Set the run time (ps) -time real -1
 Continue from frame at this time (ps) instead of the last frame -extend real 0
 Extend runtime by this amount (ps) -until real 0
 Extend runtime until this ending time (ps) -[no]zeroqno
 Set the charges of a group (from the index) to zero -[no]contyes
 For exact continuation, the constraints should not be solved before the first step

SEE ALSO
gromacs(7) More information about GROMACS is available at <http://www.gromacs.org/>.